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Cytarabine
Cytarabine ID: API-38822
CAS:147-94-4
Supplier:APIchem

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SMILES:O1C(n2ccc(nc2=O)N)C(O)C(O)C1CO	ChemMol.com
FORMULA: C9H13N3O5
MASS: 243.2166
EXACT MASS: 243.0855205
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.5875     0.0000 
   O   3    2.5876     2.1756     0.0000 
   O   4    2.0885     4.3154     3.1718     0.0000 
   O   5    2.9963     1.2790     3.4092     5.0068     0.0000 
   N   6    1.7820     2.1755     3.5201     3.8542     1.7320     0.0000 
   N   7    3.5129     2.9190     4.8529     5.5849     1.7320     1.7320 
   N   8    4.6586     4.6265     6.4403     6.5814     3.4641     3.0000 
   C   9    1.6180     1.0000     1.7819     3.3317     1.8366     1.7820 
   C  10    1.6180     1.7820     1.0000     2.6767     2.8219     2.5876 
   C  11    1.0000     1.7819     2.5876     3.0608     2.0000     1.0000 
   C  12    0.9999     2.5876     1.7820     1.7320     3.3804     2.5876 
   C  13    1.7819     3.5201     2.1756     1.0000     4.3771     3.5201 
   C  14    2.0886     3.1717     4.3154     3.9359     2.6457     1.0000 
   C  15    2.6767     1.9907     3.8542     4.7650     1.0000     1.0000 
   C  16    3.0883     3.8232     5.2267     4.8968     2.9999     1.7320 
   C  17    3.6779     3.7212     5.4573     5.6416     2.6457     2.0000 
   H  18    2.1026     0.9064     1.3312     3.5452     2.0833     2.3794 
   H  19    2.1025     1.3313     0.9063     3.2936     2.5192     2.6832 
   H  20    1.6153     1.3312     2.6833     3.6491     1.3812     0.9063 
   H  21    0.9063     3.0989     2.3794     1.2582     3.7487     2.6832 
   H  22    2.0508     3.2752     1.6411     1.5967     4.2686     3.6583 
   H  23    2.3985     4.0268     2.4210     1.0812     4.9495     4.1398 
   H  24    3.0316     0.6201     2.0050     4.5736     1.7627     2.7929 
   H  25    2.8490     2.7929     0.6200     2.9940     4.0155     4.0024 
   H  26    1.8744     3.4874     4.3267     3.4999     3.1408     1.4158 
   H  27    2.7084     4.8764     3.5568     0.6201     5.6113     4.4734 
   H  28    3.4493     4.4209     5.7277     5.0988     3.6200     2.2901 
   H  29    4.9053     5.1315     6.8532     6.7330     4.0130     3.3533 
   H  30    5.0794     4.7489     6.6806     7.0573     3.5191     3.3533 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   C   9    3.0883     4.6586     0.0000 
   C  10    4.0553     5.5613     0.9999     0.0000 
   C  11    2.6457     4.0000     1.0000     1.6180     0.0000 
   C  12    4.2636     5.5613     1.6180     1.0000     1.6180     0.0000 
   C  13    5.2267     6.4403     2.5876     1.7820     2.5876     1.0000 
   C  14    2.0000     2.6457     2.6767     3.3317     1.7320     3.0608 
   C  15    1.0000     2.6457     2.0886     3.0608     1.7320     3.3317 
   C  16    1.7320     1.7320     3.5129     4.2636     2.6457     4.0553 
   C  17    1.0000     1.0000     3.6779     4.5663     3.0000     4.5663 
   H  18    3.5468     5.1787     0.6200     0.9063     1.6153     1.8210 
   H  19    3.9495     5.5543     0.9063     0.6199     1.8210     1.6152 
   H  20    2.2406     3.7593     0.9064     1.8211     0.6200     2.1026 
   H  21    4.4104     5.5543     2.1026     1.6153     1.8210     0.6200 
   H  22    5.3067     6.6408     2.4337     1.4934     2.6728     1.0812 
   H  23    5.8437     7.0570     3.1347     2.2510     3.2016     1.5968 
   H  24    3.4691     5.1925     1.4158     1.9172     2.3266     2.8491 
   H  25    5.4143     6.9645     2.3266     1.4158     3.0316     1.9172 
   H  26    2.6200     3.1408     2.8379     3.3268     1.8397     2.8743 
   H  27    6.2035     7.1750     3.9055     3.1841     3.6771     2.2901 
   H  28    2.2901     1.8397     4.0544     4.7469     3.1408     4.4416 
   H  29    2.2901     0.6201     5.0794     5.9400     4.3433     5.8489 
   H  30    1.8397     0.6200     4.9054     5.8489     4.3433     5.9400 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8542     0.0000 
   C  15    4.3154     1.7320     0.0000 
   C  16    4.8529     1.0000     2.0000     0.0000 
   C  17    5.4573     1.7320     1.7320     1.0000     0.0000 
   H  18    2.6832     3.2937     2.5548     4.1110     4.2150     0.0000 
   H  19    2.3793     3.5451     2.9521     4.4104     4.5790     0.4370 
   H  20    3.0989     1.8699     1.2582     2.6332     2.7741     1.4809 
   H  21    0.9063     2.9521     3.5452     3.9495     4.5790     2.3961 
   H  22    0.6200     4.1332     4.3499     5.1306     5.6446     2.3875 
   H  23    0.6200     4.4611     4.9256     5.4579     6.0756     3.1556 
   H  24    3.6991     3.7868     2.5782     4.4416     4.3098     1.0287 
   H  25    2.0051     4.7308     4.4143     5.6753     5.9729     1.9324 
   H  26    3.5518     0.6201     2.2901     1.4158     2.2901     3.4549 
   H  27    1.4158     4.5297     5.3846     5.4779     6.2443     4.0744 
   H  28    5.1674     1.4158     2.6200     0.6201     1.4158     4.6627 
   H  29    6.6805     2.8292     3.1408     1.8397     1.4158     5.6266 
   H  30    6.8532     3.1407     2.8292     2.2900     1.4158     5.3833 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.8120     0.0000 
   H  21    2.2247     2.3961     0.0000 
   H  22    2.0215     3.0967     1.3137     0.0000 
   H  23    2.8067     3.6990     1.5091     0.7970     0.0000 
   H  24    1.3374     1.9325     3.4161     3.3585     4.1437     0.0000 
   H  25    1.4982     3.2082     2.4419     1.3976     2.0945     2.6172 
   H  26    3.6405     2.1561     2.6478     3.9082     4.1363     4.0841 
   H  27    3.7902     4.2608     1.8651     1.9203     1.2046     5.0985 
   H  28    4.9401     3.1964     4.2617     5.4992     5.7556     5.0405 
   H  29    5.9836     4.1732     5.7805     6.9296     7.2896     5.7133 
   H  30    5.7805     4.0285     5.9836     7.0113     7.4727     5.2793 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.6750     0.0000 
   H  27    3.2868     4.0710     0.0000 
   H  28    6.1464     1.6200     5.6521     0.0000 
   H  29    7.3534     3.2380     7.3088     1.7320     0.0000 
   H  30    7.2304     3.6739     7.6599     2.4522     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.3456191679
   O   2   -0.3846527060
   O   3   -0.3864220752
   O   4   -0.3923663991
   O   5   -0.2443610398
   N   6   -0.2699983354
   N   7   -0.1783355731
   N   8   -0.3429561839
   C   9    0.1285899628
   C  10    0.1135268048
   C  11    0.1679957990
   C  12    0.1125761545
   C  13    0.0729995206
   C  14    0.0152329946
   C  15    0.3521723903
   C  16   -0.0055871588
   C  17    0.1229789876
   H  18    0.0665389758
   H  19    0.0647374361
   H  20    0.0866824359
   H  21    0.0646521174
   H  22    0.0583699528
   H  23    0.0583699528
   H  24    0.2100867165
   H  25    0.2100046767
   H  26    0.0812279011
   H  27    0.2095080295
   H  28    0.0666295625
   H  29    0.1437091339
   H  30    0.1437091339


BOND ANGLES
  11    1   12   C3   O3   C3    108.001
   9    2   24   C3   O3   HO    119.995
  10    3   25   C3   O3   HO    119.997
  13    4   27   C3   O3   HO    120.006
  11    6   14   C3  Nar  Car    120.001
  11    6   15   C3  Nar  Car    120.001
  14    6   15  Car  Nar  Car    119.999
  15    7   17  Car  Nar  Car    120.001
  17    8   29  Car  Npl   HC    119.997
  17    8   30  Car  Npl   HC    120.002
  29    8   30   HC  Npl   HC    120.001
   2    9   10   O3   C3   C3    126.006
   2    9   11   O3   C3   C3    125.993
   2    9   18   O3   C3   HC     63.006
  10    9   11   C3   C3   C3    108.001
  10    9   18   C3   C3   HC     63.000
  11    9   18   C3   C3   HC    171.001
   3   10    9   O3   C3   C3    125.999
   3   10   12   O3   C3   C3    126.001
   3   10   19   O3   C3   HC     63.001
   9   10   12   C3   C3   C3    108.000
   9   10   19   C3   C3   HC     62.998
  12   10   19   C3   C3   HC    170.998
   1   11    6   O3   C3  Nar    126.001
   1   11    9   O3   C3   C3    107.997
   1   11   20   O3   C3   HC    171.002
   6   11    9  Nar   C3   C3    126.001
   6   11   20  Nar   C3   HC     62.997
   9   11   20   C3   C3   HC     63.004
   1   12   10   O3   C3   C3    108.000
   1   12   13   O3   C3   C3    125.999
   1   12   21   O3   C3   HC     62.999
  10   12   13   C3   C3   C3    126.001
  10   12   21   C3   C3   HC    171.000
  13   12   21   C3   C3   HC     62.999
   4   13   12   O3   C3   C3    120.003
   4   13   22   O3   C3   HC    159.996
   4   13   23   O3   C3   HC     79.999
  12   13   22   C3   C3   HC     80.002
  12   13   23   C3   C3   HC    159.999
  22   13   23   HC   C3   HC     79.997
   6   14   16  Nar  Car  Car    120.001
   6   14   26  Nar  Car   HC    120.002
  16   14   26  Car  Car   HC    119.997
   5   15    6   O2  Car  Nar    119.999
   5   15    7   O2  Car  Nar    120.001
   6   15    7  Nar  Car  Nar    120.001
  14   16   17  Car  Car  Car    120.001
  14   16   28  Car  Car   HC    119.997
  17   16   28  Car  Car   HC    120.002
   7   17    8  Nar  Car  Npl    120.001
   7   17   16  Nar  Car  Car    119.999
   8   17   16  Npl  Car  Car    120.001


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


CHIRAL ATOMS
  28   16   17    8      0.026
  28   16   17    8      0.026
  28   16   17    8      0.026
  28   16   17    8      0.026