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5-Chlorouridine
5-Chlorouridine ID: API-9329
CAS:2880-89-9
Supplier:APIchem

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SMILES:Clc1cn(C2O[C@@H]([C@@H](O)[C@H]2O)CO)c(=O)[nH]c1=O	ChemMol.com
FORMULA: C9H11ClN2O6
MASS: 278.6464
EXACT MASS: 278.0305638
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.7046     0.0000 
   O   3    4.7901     2.5875     0.0000 
   O   4    6.0457     2.5876     2.1756     0.0000 
   O   5    5.2550     2.0885     4.3154     3.1718     0.0000 
   O   6    4.0000     2.9963     1.2790     3.4092     5.0068     0.0000 
   O   7    2.0000     4.6586     4.6265     6.4403     6.5814     3.4641 
   N   8    2.6458     1.7820     2.1755     3.5201     3.8542     1.7320 
   N   9    2.6458     3.5129     2.9190     4.8529     5.5849     1.7320 
   C  10    4.3965     1.6180     1.0000     1.7819     3.3317     1.8366 
   C  11    5.0580     1.6180     1.7820     1.0000     2.6767     2.8219 
   C  12    3.4641     1.0000     1.7819     2.5876     3.0608     2.0000 
   C  13    4.7031     0.9999     2.5876     1.7820     1.7320     3.3804 
   C  14    5.3865     1.7819     3.5201     2.1756     1.0000     4.3771 
   C  15    3.0000     2.6767     1.9907     3.8542     4.7650     1.0000 
   C  16    1.7321     2.0886     3.1717     4.3154     3.9359     2.6457 
   C  17    1.0001     3.0883     3.8232     5.2267     4.8968     2.9999 
   C  18    1.7321     3.6779     3.7212     5.4573     5.6416     2.6457 
   H  19    5.0088     2.1026     0.9064     1.3312     3.5452     2.0833 
   H  20    5.2745     2.1025     1.3313     0.9063     3.2936     2.5192 
   H  21    3.5509     1.6153     1.3312     2.6833     3.6491     1.3812 
   H  22    4.4848     0.9063     3.0989     2.3794     1.2582     3.7487 
   H  23    5.7466     2.0508     3.2752     1.6411     1.5967     4.2686 
   H  24    5.9626     2.3985     4.0268     2.4210     1.0812     4.9495 
   H  25    5.4100     3.0316     0.6201     2.0050     4.5736     1.7627 
   H  26    6.4475     2.8490     2.7929     0.6200     2.9940     4.0155 
   H  27    1.8397     1.8744     3.4874     4.3267     3.4999     3.1408 
   H  28    3.1408     4.0543     3.1093     5.1674     6.1386     1.8397 
   H  29    5.7892     2.7084     4.8764     3.5568     0.6201     5.6113 

              O   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    3.0000     0.0000 
   N   9    1.7320     1.7320     0.0000 
   C  10    4.6586     1.7820     3.0883     0.0000 
   C  11    5.5613     2.5876     4.0553     0.9999     0.0000 
   C  12    4.0000     1.0000     2.6457     1.0000     1.6180     0.0000 
   C  13    5.5613     2.5876     4.2636     1.6180     1.0000     1.6180 
   C  14    6.4403     3.5201     5.2267     2.5876     1.7820     2.5876 
   C  15    2.6457     1.0000     1.0000     2.0886     3.0608     1.7320 
   C  16    2.6457     1.0000     2.0000     2.6767     3.3317     1.7320 
   C  17    1.7320     1.7320     1.7320     3.5129     4.2636     2.6457 
   C  18    1.0000     2.0000     1.0000     3.6779     4.5663     3.0000 
   H  19    5.1787     2.3794     3.5468     0.6200     0.9063     1.6153 
   H  20    5.5543     2.6832     3.9495     0.9063     0.6199     1.8210 
   H  21    3.7593     0.9063     2.2406     0.9064     1.8211     0.6200 
   H  22    5.5543     2.6832     4.4104     2.1026     1.6153     1.8210 
   H  23    6.6408     3.6583     5.3067     2.4337     1.4934     2.6728 
   H  24    7.0570     4.1398     5.8437     3.1347     2.2510     3.2016 
   H  25    5.1925     2.7929     3.4691     1.4158     1.9172     2.3266 
   H  26    6.9645     4.0024     5.4143     2.3266     1.4158     3.0316 
   H  27    3.1408     1.4158     2.6200     2.8379     3.3268     1.8397 
   H  28    1.8396     2.2900     0.6200     3.4493     4.4415     3.1407 
   H  29    7.1750     4.4734     6.2035     3.9055     3.1841     3.6771 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.3317     4.3154     0.0000 
   C  16    3.0608     3.8542     1.7320     0.0000 
   C  17    4.0553     4.8529     2.0000     1.0000     0.0000 
   C  18    4.5663     5.4573     1.7320     1.7320     1.0000     0.0000 
   H  19    1.8210     2.6832     2.5548     3.2937     4.1110     4.2150 
   H  20    1.6152     2.3793     2.9521     3.5451     4.4104     4.5790 
   H  21    2.1026     3.0989     1.2582     1.8699     2.6332     2.7741 
   H  22    0.6200     0.9063     3.5452     2.9521     3.9495     4.5790 
   H  23    1.0812     0.6200     4.3499     4.1332     5.1306     5.6446 
   H  24    1.5968     0.6200     4.9256     4.4611     5.4579     6.0756 
   H  25    2.8491     3.6991     2.5782     3.7868     4.4416     4.3098 
   H  26    1.9172     2.0051     4.4143     4.7308     5.6753     5.9729 
   H  27    2.8743     3.5518     2.2901     0.6201     1.4158     2.2901 
   H  28    4.7469     5.7277     1.4158     2.6199     2.2900     1.4157 
   H  29    2.2901     1.4158     5.3846     4.5297     5.4779     6.2443 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.4370     0.0000 
   H  21    1.4809     1.8120     0.0000 
   H  22    2.3961     2.2247     2.3961     0.0000 
   H  23    2.3875     2.0215     3.0967     1.3137     0.0000 
   H  24    3.1556     2.8067     3.6990     1.5091     0.7970     0.0000 
   H  25    1.0287     1.3374     1.9325     3.4161     3.3585     4.1437 
   H  26    1.9324     1.4982     3.2082     2.4419     1.3976     2.0945 
   H  27    3.4549     3.6405     2.1561     2.6478     3.9082     4.1363 
   H  28    3.8394     4.2617     2.6677     4.9401     5.7636     6.3396 
   H  29    4.0744     3.7902     4.2608     1.8651     1.9203     1.2046 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.6172     0.0000 
   H  27    4.0841     4.6750     0.0000 
   H  28    3.5978     5.7522     3.2400     0.0000 
   H  29    5.0985     3.2868     4.0710     6.7585     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0764139713
   O   2   -0.3456192708
   O   3   -0.3846527065
   O   4   -0.3864220752
   O   5   -0.3923663991
   O   6   -0.2463942751
   O   7   -0.2661311107
   N   8   -0.2700513365
   N   9   -0.2736658655
   C  10    0.1285898607
   C  11    0.1135268043
   C  12    0.1679901101
   C  13    0.1125761539
   C  14    0.0729995206
   C  15    0.3314720990
   C  16    0.0355321309
   C  17    0.1214551629
   C  18    0.2723741005
   H  19    0.0665389753
   H  20    0.0647374361
   H  21    0.0866823371
   H  22    0.0646521174
   H  23    0.0583699528
   H  24    0.0583699528
   H  25    0.2100867165
   H  26    0.2100046767
   H  27    0.0827770693
   H  28    0.1734738042
   H  29    0.2095080295


BOND ANGLES
  12    2   13   C3   O3   C3    108.001
  10    3   25   C3   O3   HO    119.995
  11    4   26   C3   O3   HO    119.997
  14    5   29   C3   O3   HO    120.006
  12    8   15   C3  Nar  Car    120.001
  12    8   16   C3  Nar  Car    120.001
  15    8   16  Car  Nar  Car    119.999
  15    9   18  Car  Nar  Car    120.001
  15    9   28  Car  Nar   HC    120.002
  18    9   28  Car  Nar   HC    119.998
   3   10   11   O3   C3   C3    126.006
   3   10   12   O3   C3   C3    125.993
   3   10   19   O3   C3   HC     63.006
  11   10   12   C3   C3   C3    108.001
  11   10   19   C3   C3   HC     63.000
  12   10   19   C3   C3   HC    171.001
   4   11   10   O3   C3   C3    125.999
   4   11   13   O3   C3   C3    126.001
   4   11   20   O3   C3   HC     63.001
  10   11   13   C3   C3   C3    108.000
  10   11   20   C3   C3   HC     62.998
  13   11   20   C3   C3   HC    170.998
   2   12    8   O3   C3  Nar    126.001
   2   12   10   O3   C3   C3    107.997
   2   12   21   O3   C3   HC    171.002
   8   12   10  Nar   C3   C3    126.001
   8   12   21  Nar   C3   HC     62.997
  10   12   21   C3   C3   HC     63.004
   2   13   11   O3   C3   C3    108.000
   2   13   14   O3   C3   C3    125.999
   2   13   22   O3   C3   HC     62.999
  11   13   14   C3   C3   C3    126.001
  11   13   22   C3   C3   HC    171.000
  14   13   22   C3   C3   HC     62.999
   5   14   13   O3   C3   C3    120.003
   5   14   23   O3   C3   HC    159.996
   5   14   24   O3   C3   HC     79.999
  13   14   23   C3   C3   HC     80.002
  13   14   24   C3   C3   HC    159.999
  23   14   24   HC   C3   HC     79.997
   6   15    8   O2  Car  Nar    119.999
   6   15    9   O2  Car  Nar    120.001
   8   15    9  Nar  Car  Nar    120.001
   8   16   17  Nar  Car  Car    120.001
   8   16   27  Nar  Car   HC    120.002
  17   16   27  Car  Car   HC    119.997
   1   17   16   Cl  Car  Car    119.998
   1   17   18   Cl  Car  Car    120.001
  16   17   18  Car  Car  Car    120.001
   7   18    9   O2  Car  Nar    120.001
   7   18   17   O2  Car  Car    120.001
   9   18   17  Nar  Car  Car    119.999


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


CHIRAL ATOMS
  16   17   18    9      0.026
  16   17   18    9      0.026
  16   17   18    9      0.026
  16   17   18    9      0.026