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(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol
(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol ID: AN-40263
CAS:56038-13-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CCl)CCl)O[C@@H]1CO	71485
FORMULA: C12H19Cl3O8
MASS: 397.6335
EXACT MASS: 396.0145506
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.7977     0.0000 
  Cl   3    6.7871     2.9899     0.0000 
   O   4    5.0562     1.5060     2.0885     0.0000 
   O   5    4.0000     2.1726     4.0553     1.9754     0.0000 
   O   6    2.6457     1.3606     4.2636     2.4149     1.7320     0.0000 
   O   7    5.5066     3.4841     4.3154     2.5877     1.5993     3.3254 
   O   8    7.1354     4.0554     3.1718     2.5876     3.1962     4.5875 
   O   9    3.4641     3.7631     6.0499     3.9632     2.0000     2.6458 
   O  10    2.0000     4.3603     7.1701     5.1515     3.4641     3.0000 
   O  11    1.7320     3.2261     6.0262     4.7092     4.3589     2.6457 
   C  12    4.5826     1.7321     3.0608     1.0000     1.0000     2.0000 
   C  13    5.3785     2.7182     3.3317     1.6181     1.4142     2.9093 
   C  14    6.1963     3.0609     2.6767     1.6181     2.3495     3.6132 
   C  15    6.0262     2.4908     1.7320     1.0000     2.5876     3.3805 
   C  16    3.0000     2.0362     4.5662     2.5136     1.0000     1.0000 
   C  17    2.6457     2.9776     5.5613     3.4957     1.7320     1.7320 
   C  18    1.7320     3.3603     6.1913     4.1995     2.6457     2.0000 
   C  19    1.0000     2.9995     5.9716     4.1412     3.0000     1.7320 
   C  20    1.7320     2.0681     5.0579     3.3537     2.6457     1.0000 
   C  21    3.6820     1.0001     3.3985     1.4142     1.1755     1.0428 
   C  22    6.8112     3.0921     1.0000     1.7820     3.5739     4.1839 
   C  23    2.0000     2.2321     5.0902     3.7096     3.4641     1.7320 
   H  24    4.8462     2.5796     3.7514     1.8212     0.8466     2.4912 
   H  25    6.2849     3.4451     3.2936     2.1027     2.3113     3.7941 
   H  26    5.9056     2.1973     1.2581     0.9064     2.8208     3.2826 
   H  27    3.3533     2.5638     4.8490     2.7612     0.8743     1.6200 
   H  28    3.2380     2.8925     5.2289     3.1411     1.2346     1.8396 
   H  29    1.2346     3.7148     6.6278     4.6902     3.2380     2.3715 
   H  30    0.8743     2.9290     5.9167     4.2252     3.3533     1.8397 
   H  31    2.2901     1.5345     4.5098     2.9313     2.6009     0.8743 
   H  32    3.5296     1.5968     3.9063     1.8413     0.6754     1.0816 
   H  33    3.0710     1.0813     3.8810     1.9934     1.4724     0.4256 
   H  34    7.4103     3.6627     1.0813     2.3986     4.1825     4.7917 
   H  35    7.1011     3.4866     1.5967     2.0509     3.6065     4.4558 
   H  36    2.5068     2.3421     4.9928     3.8480     3.8917     2.1829 
   H  37    2.5068     1.6322     4.4709     3.1269     3.1022     1.4156 
   H  38    6.1009     4.0521     4.5737     3.0318     2.2192     3.9448 
   H  39    7.6120     4.3523     2.9940     2.8491     3.7315     5.0200 
   H  40    3.5192     4.3257     6.6688     4.5815     2.6200     3.1408 
   H  41    1.7733     4.7054     7.5912     5.6143     4.0131     3.3533 
   H  42    2.2901     3.5312     6.1759     5.0358     4.8708     3.1408 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.1755     0.0000 
   O   9    2.7059     4.8225     0.0000 
   O  10    4.6048     6.6034     2.0000     0.0000 
   O  11    5.9581     7.1448     4.5826     3.6055     0.0000 
   C  12    1.7820     2.5876     3.0000     4.3589     4.5826     0.0000 
   C  13    1.0000     1.7820     3.1623     4.8440     5.5371     1.0000 
   C  14    1.7820     1.0000     4.1623     5.8104     6.1488     1.6181 
   C  15    2.5876     1.7821     4.5663     5.9717     5.7065     1.6180 
   C  16    2.5493     4.1702     1.7321     2.6458     3.4641     1.7320 
   C  17    2.9801     4.8898     1.0001     1.7321     3.6055     2.6457 
   C  18    3.9777     5.8382     1.7321     1.0001     2.9999     3.4641 
   C  19    4.5146     6.1432     2.6458     1.7321     2.0000     3.6055 
   C  20    4.2425     5.5874     3.0000     2.6458     1.7320     3.0000 
   C  21    2.5876     3.5739     2.8541     3.7727     3.5829     1.0000 
   C  22    3.5201     2.1756     5.5614     6.9093     6.2962     2.5876 
   C  23    5.0555     6.1542     4.0000     3.4641     1.0000     3.6055 
   H  24    0.9063     2.3793     2.5509     4.2298     5.1369     0.9064 
   H  25    1.3313     0.9062     3.9234     5.6984     6.4022     1.8211 
   H  26    3.0990     2.3794     4.8207     6.0579     5.4151     1.8211 
   H  27    2.1625     4.0161     1.2347     2.6008     4.0130     1.8397 
   H  28    2.3626     4.3135     0.8744     2.2901     4.0600     2.2145 
   H  29    4.5967     6.4341     2.2901     0.8744     2.7430     4.0130 
   H  30    4.9206     6.4039     3.2380     2.2901     1.3800     3.8242 
   H  31    4.1865     5.3086     3.3533     3.2380     1.8397     2.7431 
   H  32    2.2483     3.6064     2.2429     3.3213     3.7261     1.0812 
   H  33    3.0297     4.1825     2.7213     3.3222     3.0017     1.5967 
   H  34    4.0268     2.4210     6.1627     7.5292     6.8397     3.2016 
   H  35    3.2751     1.6410     5.5436     7.0314     6.7124     2.6729 
   H  36    5.4579     6.3777     4.5875     4.0761     1.0812     3.8982 
   H  37    4.6621     5.6169     3.9400     3.7221     1.5967     3.1102 
   H  38    0.6200     2.0050     3.1541     5.1084     6.5781     2.3267 
   H  39    2.7929     0.6201     5.4213     7.1694     7.5153     3.0317 
   H  40    3.2285     5.3780     0.6200     1.7732     4.8212     3.6200 
   H  41    5.2089     7.1790     2.6200     0.6200     3.4849     4.8708 
   H  42    6.4661     7.5365     5.1928     4.2101     0.6201     5.0104 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.6181     1.0001     0.0000 
   C  16    2.3941     3.2770     3.3317     0.0000 
   C  17    3.1196     4.0793     4.2636     1.0000     0.0000 
   C  18    4.0576     4.9859     5.0579     1.7320     1.0000     0.0000 
   C  19    4.3813     5.2130     5.0902     2.0000     1.7320     1.0000 
   C  20    3.8982     4.6123     4.3396     1.7320     2.0000     1.7320 
   C  21    1.9753     2.5876     2.3494     1.1940     2.1926     2.8020 
   C  22    2.5876     1.7820     1.0000     4.2636     5.2207     5.9716 
   C  23    4.5747     5.1565     4.7074     2.6457     2.9999     2.6457 
   H  24    0.6199     1.6153     2.1027     1.8463     2.5108     3.4635 
   H  25    0.9064     0.6199     1.6153     3.2987     3.9883     4.9443 
   H  26    2.1027     1.6153     0.6200     3.4186     4.3963     5.1046 
   H  27    2.2456     3.2105     3.4500     0.6201     0.8743     1.8397 
   H  28    2.5617     3.5425     3.8199     0.8743     0.6200     1.6200 
   H  29    4.6521     5.5641     5.5837     2.2901     1.6200     0.6200 
   H  30    4.6791     5.4421     5.2074     2.3716     2.2900     1.6199 
   H  31    3.7041     4.3149     3.9305     1.8397     2.3716     2.2901 
   H  32    1.8679     2.6729     2.6614     0.6757     1.6564     2.3967 
   H  33    2.5355     3.2017     2.9552     0.9919     1.8980     2.3277 
   H  34    3.1347     2.2510     1.5967     4.8834     5.8387     6.5913 
   H  35    2.4337     1.4934     1.0813     4.4001     5.3126     6.1301 
   H  36    4.8909     5.3783     4.8262     3.1512     3.5888     3.2656 
   H  37    4.0993     4.6170     4.1198     2.4059     2.9561     2.8113 
   H  38    1.4158     1.9172     2.8491     3.1621     3.5370     4.5370 
   H  39    2.3267     1.4158     1.9172     4.6828     5.4463     6.3770 
   H  40    3.7556     4.7548     5.1830     2.2901     1.4158     1.8397 
   H  41    5.4095     6.3625     6.4712     3.1408     2.2901     1.4158 
   H  42    5.9865     6.5367     6.0209     4.0130     4.2100     3.6200 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.7410     2.0326     0.0000 
   C  22    5.9150     5.0902     3.1962     0.0000 
   C  23    1.7320     1.0000     2.6064     5.3139     0.0000 
   H  24    3.8462     3.4494     1.6872     3.0990     4.2066     0.0000 
   H  25    5.2877     4.7890     2.8208     2.3794     5.4267     1.4809 
   H  26    5.0146     4.1839     2.3112     0.9063     4.4265     2.4949 
   H  27    2.3716     2.2901     1.6248     4.4272     3.2380     1.6368 
   H  28    2.2901     2.3715     1.9811     4.8009     3.3532     1.9440 
   H  29    0.8743     1.8396     3.2776     6.4711     2.6008     4.0657 
   H  30    0.6200     0.8743     2.8824     5.9645     1.2347     4.1871 
   H  31    1.6200     0.6201     1.7432     4.6137     0.8743     3.3328 
   H  32    2.5411     2.0421     0.6200     3.5879     2.8078     1.4117 
   H  33    2.1484     1.4131     0.6200     3.7672     2.0480     2.1626 
   H  34    6.5236     5.6846     3.8123     0.6200     5.8674     3.6739 
   H  35    6.1702     5.4045     3.4291     0.6200     5.7185     3.0093 
   H  36    2.3451     1.5968     2.9197     5.3310     0.6200     4.5813 
   H  37    2.0295     1.0813     2.1256     4.7011     0.6200     3.7843 
   H  38    5.1134     4.8616     3.1853     3.6991     5.6743     1.4982 
   H  39    6.6285     6.0170     3.9861     2.0051     6.5173     2.9397 
   H  40    2.8292     3.3533     3.4449     6.1791     4.3433     3.1506 
   H  41    1.8397     2.8292     4.2125     7.3874     3.5191     4.8005 
   H  42    2.6200     2.2901     4.0139     6.5352     1.4158     5.6219 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.2247     0.0000 
   H  27    3.1156     3.6409     0.0000 
   H  28    3.4083     4.0199     0.3799     0.0000 
   H  29    5.5448     5.5887     2.4522     2.2400     0.0000 
   H  30    5.5806     5.0582     2.8315     2.8059     1.4157     0.0000 
   H  31    4.5633     3.7111     2.4523     2.6200     2.4522     1.4158 
   H  32    2.7696     2.7449     1.0094     1.3740     2.9340     2.8114 
   H  33    3.4067     2.8688     1.5767     1.8657     2.7474     2.2632 
   H  34    2.8067     1.5090     5.0402     5.4125     7.0887     6.5583 
   H  35    2.0214     1.3136     4.4789     4.8402     6.6620     6.2754 
   H  36    5.7053     4.4743     3.7600     3.9061     3.2086     1.8170 
   H  37    4.9237     3.8184     3.0232     3.2032     2.8966     1.6664 
   H  38    1.3374     3.4162     2.7486     2.9170     5.1570     5.5317 
   H  39    1.4981     2.4418     4.5722     4.8830     6.9637     6.8535 
   H  40    4.4870     5.4406     1.8396     1.4674     2.2901     3.4457 
   H  41    6.2762     6.5188     3.1644     2.8736     1.0001     2.2901 
   H  42    6.8302     5.6783     4.5802     4.6468     3.3533     2.0000 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.9382     0.0000 
   H  33    1.1739     0.7970     0.0000 
   H  34    5.1931     4.2079     4.3775     0.0000 
   H  35    4.9717     3.7341     4.0311     0.7970     0.0000 
   H  36    1.3134     3.2198     2.4287     5.8502     5.7856     0.0000 
   H  37    0.5869     2.4283     1.6344     5.2505     5.1166     0.7971 
   H  38    4.8045     2.8666     3.6444     4.1437     3.3585     6.0710 
   H  39    5.6934     4.0879     4.6041     2.0944     1.3975     6.6935 
   H  40    3.7760     2.8413     3.2639     6.7789     6.1523     4.9496 
   H  41    3.4458     3.8100     3.7131     8.0071     7.5409     4.1068 
   H  42    2.2901     4.2203     3.4636     7.0509     6.9890     1.2046 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.2746     0.0000 
   H  39    5.9558     2.6173     0.0000 
   H  40    4.3562     3.6235     5.9841     0.0000 
   H  41    3.8679     5.7207     7.7361     2.3716     0.0000 
   H  42    1.9203     7.0856     7.8736     5.4400     4.0602     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1162553552
  Cl   2   -0.1198054203
  Cl   3   -0.1226698672
   O   4   -0.3381594870
   O   5   -0.3134814798
   O   6   -0.3415310198
   O   7   -0.3837502568
   O   8   -0.3864319207
   O   9   -0.3841445850
   O  10   -0.3875161102
   O  11   -0.3924072951
   C  12    0.2152212626
   C  13    0.1383016197
   C  14    0.1133634577
   C  15    0.1037934868
   C  16    0.1911132582
   C  17    0.1331721988
   C  18    0.1044262917
   C  19    0.0907344511
   C  20    0.1033693925
   C  21    0.0793754960
   C  22    0.0514706385
   C  23    0.0719592238
   H  24    0.0674527104
   H  25    0.0647277997
   H  26    0.0635511238
   H  27    0.0938501531
   H  28    0.0670556060
   H  29    0.0636232743
   H  30    0.0518355796
   H  31    0.0635331445
   H  32    0.0483454699
   H  33    0.0483454699
   H  34    0.0455855978
   H  35    0.0455855978
   H  36    0.0583300545
   H  37    0.0583300545
   H  38    0.2101250087
   H  39    0.2100044890
   H  40    0.2101097687
   H  41    0.2099537796
   H  42    0.2095073380


BOND ANGLES
  12    4   15   C3   O3   C3    107.997
  12    5   16   C3   O3   C3    120.001
  16    6   20   C3   O3   C3    120.001
  13    7   38   C3   O3   HO    120.006
  14    8   39   C3   O3   HO    120.000
  17    9   40   C3   O3   HO    120.000
  18   10   41   C3   O3   HO    119.998
  23   11   42   C3   O3   HO    119.997
   4   12    5   O3   C3   O3    161.998
   4   12   13   O3   C3   C3    108.002
   4   12   21   O3   C3   C3     89.999
   5   12   13   O3   C3   C3     90.000
   5   12   21   O3   C3   C3     71.999
  13   12   21   C3   C3   C3    161.999
   7   13   12   O3   C3   C3    126.005
   7   13   14   O3   C3   C3    125.992
   7   13   24   O3   C3   HC     62.999
  12   13   14   C3   C3   C3    108.003
  12   13   24   C3   C3   HC     63.006
  14   13   24   C3   C3   HC    171.009
   8   14   13   O3   C3   C3    126.004
   8   14   15   O3   C3   C3    126.002
   8   14   25   O3   C3   HC     62.995
  13   14   15   C3   C3   C3    107.995
  13   14   25   C3   C3   HC     63.008
  15   14   25   C3   C3   HC    171.003
   4   15   14   O3   C3   C3    108.004
   4   15   22   O3   C3   C3    125.999
   4   15   26   O3   C3   HC     63.006
  14   15   22   C3   C3   C3    125.997
  14   15   26   C3   C3   HC    171.009
  22   15   26   C3   C3   HC     62.994
   5   16    6   O3   C3   O3    120.001
   5   16   17   O3   C3   C3    120.001
   5   16   27   O3   C3   HC     60.003
   6   16   17   O3   C3   C3    119.999
   6   16   27   O3   C3   HC    179.974
  17   16   27   C3   C3   HC     59.998
   9   17   16   O3   C3   C3    120.001
   9   17   18   O3   C3   C3    119.998
   9   17   28   O3   C3   HC     60.002
  16   17   18   C3   C3   C3    120.001
  16   17   28   C3   C3   HC     59.999
  18   17   28   C3   C3   HC    179.974
  10   18   17   O3   C3   C3    119.998
  10   18   19   O3   C3   C3    120.001
  10   18   29   O3   C3   HC     60.002
  17   18   19   C3   C3   C3    120.001
  17   18   29   C3   C3   HC    179.974
  19   18   29   C3   C3   HC     59.999
   1   19   18   Cl   C3   C3    120.001
   1   19   20   Cl   C3   C3    120.001
   1   19   30   Cl   C3   HC     59.998
  18   19   20   C3   C3   C3    119.999
  18   19   30   C3   C3   HC    179.974
  20   19   30   C3   C3   HC     60.002
   6   20   19   O3   C3   C3    120.001
   6   20   23   O3   C3   C3    120.001
   6   20   31   O3   C3   HC     60.003
  19   20   23   C3   C3   C3    119.999
  19   20   31   C3   C3   HC    179.974
  23   20   31   C3   C3   HC     59.998
   2   21   12   Cl   C3   C3    120.004
   2   21   32   Cl   C3   HC    159.990
   2   21   33   Cl   C3   HC     79.997
  12   21   32   C3   C3   HC     80.006
  12   21   33   C3   C3   HC    159.999
  32   21   33   HC   C3   HC     79.993
   3   22   15   Cl   C3   C3    119.999
   3   22   34   Cl   C3   HC     80.006
   3   22   35   Cl   C3   HC    159.996
  15   22   34   C3   C3   HC    159.996
  15   22   35   C3   C3   HC     80.006
  34   22   35   HC   C3   HC     79.990
  11   23   20   O3   C3   C3    120.001
  11   23   36   O3   C3   HC     79.997
  11   23   37   O3   C3   HC    159.996
  20   23   36   C3   C3   HC    160.002
  20   23   37   C3   C3   HC     80.004
  36   23   37   HC   C3   HC     79.999


TORSION ANGLES
  15    4   12    5    179.974
  15    4   12   13      0.026
  15    4   12   21    179.974
  12    4   15   14      0.026
  12    4   15   22    179.974
  12    4   15   26    179.974
   4   12    5   16      0.026
  13   12    5   16    179.974
  21   12    5   16      0.026
   6   16    5   12      0.026
  17   16    5   12    179.974
  27   16    5   12    179.974
  20    6   16    5    179.974
  20    6   16   17      0.026
  20    6   16   27      0.026
  16    6   20   19      0.026
  16    6   20   23    179.974
  16    6   20   31    179.974
  12   13    7   38    179.974
  14   13    7   38      0.026
  24   13    7   38    179.974
  13   14    8   39    179.974
  15   14    8   39      0.026
  25   14    8   39    179.974
  16   17    9   40    179.974
  18   17    9   40      0.026
  28   17    9   40    179.974
  17   18   10   41    179.974
  19   18   10   41      0.026
  29   18   10   41      0.026
  42   11   23   20    179.974
  42   11   23   36      0.026
  42   11   23   37      0.026
   4   12   13    7    179.974
   4   12   13   14      0.026
   4   12   13   24    179.974
   5   12   13    7      0.026
   5   12   13   14    179.974
   5   12   13   24      0.026
  21   12   13    7      0.026
  21   12   13   14    179.974
  21   12   13   24      0.026
   4   12   21    2      0.026
   4   12   21   32    179.974
   4   12   21   33    179.974
   5   12   21    2    179.974
   5   12   21   32      0.026
   5   12   21   33      0.026
  13   12   21    2    179.974
  13   12   21   32      0.026
  13   12   21   33      0.026
   7   13   14    8      0.026
   7   13   14   15    179.974
   7   13   14   25      0.026
  12   13   14    8    179.974
  12   13   14   15      0.026
  12   13   14   25    179.974
  24   13   14    8    179.974
  24   13   14   15      0.026
  24   13   14   25    179.974
   8   14   15    4    179.974
   8   14   15   22      0.026
   8   14   15   26    179.974
  13   14   15    4      0.026
  13   14   15   22    179.974
  13   14   15   26      0.026
  25   14   15    4      0.026
  25   14   15   22    179.974
  25   14   15   26      0.026
   4   15   22    3      0.026
   4   15   22   34    179.974
   4   15   22   35    179.974
  14   15   22    3    179.974
  14   15   22   34      0.026
  14   15   22   35      0.026
  26   15   22    3      0.026
  26   15   22   34    179.974
  26   15   22   35    179.974
   5   16   17    9      0.026
   5   16   17   18    179.974
   5   16   17   28      0.026
   6   16   17    9    179.974
   6   16   17   18      0.026
   6   16   17   28    179.974
  27   16   17    9      0.026
  27   16   17   18    179.974
  27   16   17   28      0.026
   9   17   18   10      0.026
   9   17   18   19    179.974
   9   17   18   29    180.000
  16   17   18   10    179.974
  16   17   18   19      0.026
  16   17   18   29    180.000
  28   17   18   10    180.000
  28   17   18   19    180.000
  28   17   18   29    180.000
  10   18   19    1      0.026
  10   18   19   20    179.974
  10   18   19   30      0.026
  17   18   19    1    179.974
  17   18   19   20      0.026
  17   18   19   30    179.974
  29   18   19    1      0.026
  29   18   19   20    179.974
  29   18   19   30      0.026
   1   19   20    6    179.974
   1   19   20   23      0.026
   1   19   20   31      0.026
  18   19   20    6      0.026
  18   19   20   23    179.974
  18   19   20   31    179.974
  30   19   20    6    179.974
  30   19   20   23      0.026
  30   19   20   31      0.026
   6   20   23   11    179.974
   6   20   23   36      0.026
   6   20   23   37      0.026
  19   20   23   11      0.026
  19   20   23   36    179.974
  19   20   23   37    179.974
  31   20   23   11    179.974
  31   20   23   36      0.026
  31   20   23   37      0.026


CHIRAL ATOMS
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026