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2-Chloroadenosine
2-Chloroadenosine ID: API-38810
CAS:146-77-0
Supplier:APIchem

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SMILES:Clc1nc2n([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)cnc2c(n1)N	ChemMol.com
FORMULA: C10H12ClN5O4
MASS: 301.6864
EXACT MASS: 301.0577816
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.6241     0.0000 
   O   3    5.6345     2.5877     0.0000 
   O   4    6.2115     2.5876     2.1756     0.0000 
   O   5    5.8612     2.6766     3.8542     1.9908     0.0000 
   N   6    3.5497     1.7821     2.1756     3.5202     4.3155     0.0000 
   N   7    3.9774     3.3814     3.0784     4.9130     5.9104     1.6095 
   N   8    1.7320     2.1935     3.9114     4.7032     4.7679     1.8228 
   N   9    1.7320     3.8947     5.1423     6.3086     6.4995     2.9792 
   N  10    3.4641     4.8170     5.2095     6.8567     7.4922     3.3393 
   C  11    4.9227     1.6181     1.0000     1.7820     3.0608     1.7821 
   C  12    3.9283     1.0001     1.7820     2.5876     3.3317     1.0000 
   C  13    5.2320     1.6180     1.7820     1.0000     2.0885     2.5876 
   C  14    4.5294     1.0000     2.5877     1.7820     1.7320     2.5877 
   C  15    4.8641     1.7819     3.5201     2.1755     1.0000     3.5201 
   C  16    2.6458     2.1714     3.1697     4.3632     4.8465     0.9941 
   C  17    4.2473     2.7054     2.0931     3.9416     5.0677     0.9940 
   C  18    3.0000     3.1378     3.6047     5.1318     5.7985     1.6117 
   C  19    2.6457     3.8823     4.6035     6.0594     6.5575     2.5576 
   C  20    1.0000     3.1683     4.8473     5.7009     5.6666     2.6956 
   H  21    5.5252     2.1027     0.9063     1.3313     2.9521     2.3794 
   H  22    4.3042     1.6153     1.3313     2.6833     3.7514     0.9064 
   H  23    5.6481     2.1026     1.3313     0.9063     2.5548     2.6833 
   H  24    4.0794     0.9063     3.0990     2.3793     1.8699     2.6833 
   H  25    4.9591     2.2510     4.1399     2.7118     1.0812     4.0269 
   H  26    4.2690     1.4933     3.6583     2.6441     1.5967     3.2751 
   H  27    6.2237     3.0317     0.6200     2.0051     3.8748     2.7929 
   H  28    6.6322     3.0317     2.0050     0.6201     2.5783     3.6991 
   H  29    4.8521     2.9613     1.7094     3.7514     5.0941     1.4478 
   H  30    6.1586     3.1839     4.4734     2.5599     0.6200     4.8764 
   H  31    3.5191     5.2979     5.8177     7.4212     7.9732     3.9013 
   H  32    4.0130     4.9767     5.0505     6.8358     7.6306     3.3657 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.5577     0.0000 
   N   9    2.6956     1.7320     0.0000 
   N  10    2.1709     3.0000     1.7320     0.0000 
   C  11    3.1330     3.2530     4.7006     5.0949     0.0000 
   C  12    2.5788     2.2533     3.7443     4.3138     1.0000     0.0000 
   C  13    4.0687     3.7038     5.3136     5.9240     1.0000     1.6180 
   C  14    4.1898     3.1862     4.8942     5.7785     1.6181     1.6181 
   C  15    5.1296     3.7896     5.5213     6.5810     2.5876     2.5876 
   C  16    1.6118     1.0001     2.0000     2.6458     2.7054     1.7763 
   C  17    0.9941     2.5962     3.3000     3.1210     2.1714     1.7763 
   C  18    0.9941     1.7321     1.7321     1.7321     3.3830     2.5818 
   C  19    1.8228     2.0000     1.0000     1.0000     4.3397     3.4783 
   C  20    2.9792     1.0000     1.0000     2.6457     4.2391     3.2419 
   H  21    3.6338     3.8682     5.3174     5.6587     0.6200     1.6153 
   H  22    2.2490     2.5800     3.8781     4.1897     0.9063     0.6199 
   H  23    4.0187     4.0414     5.5640     6.0012     0.9063     1.8211 
   H  24    4.2865     2.8980     4.6297     5.6768     2.1027     1.8211 
   H  25    5.6314     4.0760     5.7919     6.9641     3.2017     3.1348 
   H  26    4.8697     3.2899     5.0128     6.1670     2.6728     2.4337 
   H  27    3.6541     4.5080     5.7621     5.8026     1.4157     2.3266 
   H  28    4.9613     5.0560     6.5925     6.9955     1.9172     2.8491 
   H  29    1.4479     3.1774     3.9140     3.6188     2.0634     1.9693 
   H  30    6.4798     5.1930     6.9223     7.9943     3.6771     3.9055 
   H  31    2.7900     3.3533     1.8397     0.6200     5.6712     4.8581 
   H  32    1.9728     3.3533     2.2901     0.6201     5.0556     4.3636 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7820     0.9999     0.0000 
   C  16    3.3841     3.1373     3.9416     0.0000 
   C  17    3.1373     3.3841     4.3632     1.6094     0.0000 
   C  18    4.1925     4.0730     4.9179     1.0000     1.6094     0.0000 
   C  19    5.0959     4.8626     5.6267     1.7321     2.5962     1.0001 
   C  20    4.7020     4.1481     4.6728     1.7321     3.3000     2.0000 
   H  21    0.9064     1.8211     2.6833     3.3200     2.6471     3.9634 
   H  22    1.8210     2.1026     3.0989     1.8808     1.3264     2.4839 
   H  23    0.6200     1.6152     2.3793     3.5817     3.0411     4.2882 
   H  24    1.6153     0.6200     0.9063     3.0410     3.5817     4.0237 
   H  25    2.3986     1.5968     0.6201     4.3518     4.9086     5.3447 
   H  26    2.0508     1.0812     0.6200     3.5578     4.1887     4.5527 
   H  27    1.9172     2.8491     3.6991     3.7868     2.6816     4.2177 
   H  28    1.4158     2.3266     2.7929     4.6094     3.9699     5.2951 
   H  29    3.0632     3.4888     4.4875     2.2072     0.6200     2.2072 
   H  30    2.7084     2.2900     1.4158     5.3520     5.6576     6.3212 
   H  31    6.4746     6.2761     7.0405     3.1408     3.7333     2.2901 
   H  32    5.9425     5.9012     6.7574     2.8292     2.9651     1.8397 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   H  21    4.9331     4.8568     0.0000 
   H  22    3.4527     3.5224     1.4809     0.0000 
   H  23    5.2396     5.0396     0.4371     1.8120     0.0000 
   H  24    4.7205     3.8067     2.3961     2.3961     2.2247     0.0000 
   H  25    5.9892     4.8906     3.3018     3.6739     2.9893     1.3450 
   H  26    5.1925     4.1302     2.9012     3.0092     2.6707     0.6136 
   H  27    5.2173     5.4546     1.0286     1.9325     1.3374     3.4161 
   H  28    6.2567     6.0556     1.3373     2.8113     1.0286     2.9397 
   H  29    3.1774     3.9140     2.4216     1.3926     2.8468     3.7824 
   H  30    7.0424     6.0502     3.5704     4.3486     3.1692     2.3221 
   H  31    1.4158     2.8292     6.2445     4.7690     6.5771     6.1342 
   H  32    1.4158     3.1408     5.5859     4.1525     5.9553     5.8632 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    4.3147     3.9296     0.0000 
   H  28    3.3318     3.2453     1.6712     0.0000 
   H  29    5.0663     4.3960     2.2426     3.6871     0.0000 
   H  30    1.2046     1.9203     4.4822     3.1229     5.7021     0.0000 
   H  31    7.3926     6.5971     6.4141     7.5795     4.2377     8.4562 
   H  32    7.1808     6.3870     5.6200     6.9200     3.3884     8.1591 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.0739     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0409413953
   O   2   -0.3456646449
   O   3   -0.3846533043
   O   4   -0.3864220777
   O   5   -0.3923663991
   N   6   -0.2854737459
   N   7   -0.2305614129
   N   8   -0.1975855156
   N   9   -0.2005602082
   N  10   -0.3412747428
   C  11    0.1285453651
   C  12    0.1666620233
   C  13    0.1135262073
   C  14    0.1125754118
   C  15    0.0729995174
   C  16    0.1688948138
   C  17    0.1004035929
   C  18    0.1473784789
   C  19    0.1486697479
   C  20    0.2264048249
   H  21    0.0665384024
   H  22    0.0866381091
   H  23    0.0647374337
   H  24    0.0646521144
   H  25    0.0583699528
   H  26    0.0583699528
   H  27    0.2100867135
   H  28    0.2100046767
   H  29    0.1029985378
   H  30    0.2095080295
   H  31    0.1437697703
   H  32    0.1437697703


BOND ANGLES
  12    2   14   C3   O3   C3    108.001
  11    3   27   C3   O3   HO    119.998
  13    4   28   C3   O3   HO    119.996
  15    5   30   C3   O3   HO    119.999
  12    6   16   C3  Nar  Car    125.951
  12    6   17   C3  Nar  Car    125.947
  16    6   17  Car  Nar  Car    108.101
  17    7   18  Car  Nar  Car    108.092
  16    8   20  Car  Nar  Car    120.001
  19    9   20  Car  Nar  Car    120.001
  19   10   31  Car  Npl   HC    120.002
  19   10   32  Car  Npl   HC    119.997
  31   10   32   HC  Npl   HC    120.001
   3   11   12   O3   C3   C3    125.998
   3   11   13   O3   C3   C3    126.002
   3   11   21   O3   C3   HC     63.000
  12   11   13   C3   C3   C3    108.000
  12   11   21   C3   C3   HC    171.002
  13   11   21   C3   C3   HC     63.003
   2   12    6   O3   C3  Nar    125.999
   2   12   11   O3   C3   C3    107.997
   2   12   22   O3   C3   HC    170.997
   6   12   11  Nar   C3   C3    126.004
   6   12   22  Nar   C3   HC     63.004
  11   12   22   C3   C3   HC     63.000
   4   13   11   O3   C3   C3    126.000
   4   13   14   O3   C3   C3    125.996
   4   13   23   O3   C3   HC     63.001
  11   13   14   C3   C3   C3    108.004
  11   13   23   C3   C3   HC     62.999
  14   13   23   C3   C3   HC    171.003
   2   14   13   O3   C3   C3    107.998
   2   14   15   O3   C3   C3    125.996
   2   14   24   O3   C3   HC     62.995
  13   14   15   C3   C3   C3    126.006
  13   14   24   C3   C3   HC    170.993
  15   14   24   C3   C3   HC     63.001
   5   15   14   O3   C3   C3    119.998
   5   15   25   O3   C3   HC     79.997
   5   15   26   O3   C3   HC    159.998
  14   15   25   C3   C3   HC    160.005
  14   15   26   C3   C3   HC     80.004
  25   15   26   HC   C3   HC     80.001
   6   16    8  Nar  Car  Nar    132.152
   6   16   18  Nar  Car  Car    107.850
   8   16   18  Nar  Car  Car    119.998
   6   17    7  Nar  Car  Nar    108.101
   6   17   29  Nar  Car   HC    125.951
   7   17   29  Nar  Car   HC    125.948
   7   18   16  Nar  Car  Car    107.855
   7   18   19  Nar  Car  Car    132.147
  16   18   19  Car  Car  Car    119.998
   9   19   10  Nar  Car  Npl    120.001
   9   19   18  Nar  Car  Car    120.001
  10   19   18  Npl  Car  Car    119.998
   1   20    8   Cl  Car  Nar    119.999
   1   20    9   Cl  Car  Nar    120.001
   8   20    9  Nar  Car  Nar    120.001


TORSION ANGLES
  14    2   12    6    179.974
  14    2   12   11      0.026
  14    2   12   22      0.026
  12    2   14   13      0.026
  12    2   14   15    179.974
  12    2   14   24    179.974
  12   11    3   27    179.974
  13   11    3   27      0.026
  21   11    3   27      0.026
  11   13    4   28      0.026
  14   13    4   28    179.974
  23   13    4   28      0.026
  30    5   15   14    179.974
  30    5   15   25      0.026
  30    5   15   26      0.026
   2   12    6   16      0.026
   2   12    6   17    179.974
  11   12    6   16    179.974
  11   12    6   17      0.026
  22   12    6   16    179.974
  22   12    6   17      0.026
  12    6   16    8      0.026
  12    6   16   18    179.974
  17    6   16    8    179.974
  17    6   16   18      0.026
  12    6   17    7    179.974
  12    6   17   29      0.026
  16    6   17    7      0.026
  16    6   17   29    179.974
  18    7   17    6      0.026
  18    7   17   29    179.974
  17    7   18   16      0.026
  17    7   18   19    179.974
  20    8   16    6    179.974
  20    8   16   18      0.026
  16    8   20    1    179.974
  16    8   20    9      0.026
  20    9   19   10    179.974
  20    9   19   18      0.026
  19    9   20    1    179.974
  19    9   20    8      0.026
  31   10   19    9      0.026
  31   10   19   18    179.974
  32   10   19    9    179.974
  32   10   19   18      0.026
   3   11   12    2    179.974
   3   11   12    6      0.026
   3   11   12   22      0.026
  13   11   12    2      0.026
  13   11   12    6    179.974
  13   11   12   22    179.974
  21   11   12    2      0.026
  21   11   12    6    179.974
  21   11   12   22    179.974
   3   11   13    4      0.026
   3   11   13   14    179.974
   3   11   13   23      0.026
  12   11   13    4    179.974
  12   11   13   14      0.026
  12   11   13   23    179.974
  21   11   13    4      0.026
  21   11   13   14    179.974
  21   11   13   23      0.026
   4   13   14    2    179.974
   4   13   14   15      0.026
   4   13   14   24    179.974
  11   13   14    2      0.026
  11   13   14   15    179.974
  11   13   14   24      0.026
  23   13   14    2      0.026
  23   13   14   15    179.974
  23   13   14   24      0.026
   2   14   15    5    179.974
   2   14   15   25      0.026
   2   14   15   26      0.026
  13   14   15    5      0.026
  13   14   15   25    179.974
  13   14   15   26    179.974
  24   14   15    5    179.974
  24   14   15   25      0.026
  24   14   15   26      0.026
   6   16   18    7      0.026
   6   16   18   19    179.974
   8   16   18    7    179.974
   8   16   18   19      0.026
   7   18   19    9    179.974
   7   18   19   10      0.026
  16   18   19    9      0.026
  16   18   19   10    179.974


CHIRAL ATOMS
  16   18   19   10    179.974
  16   18   19   10    179.974
  16   18   19   10    179.974
  16   18   19   10    179.974