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6-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-triazin-4-one
6-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-triazin-4-one ID: AN-11718
CAS:12679-86-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)c1c([nH]nnc1=O)N	166731
FORMULA: C8H12N4O5
MASS: 244.2047
EXACT MASS: 244.0807695
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.5876     0.0000 
   O   3    2.5876     2.1756     0.0000 
   O   4    2.6767     3.8543     1.9909     0.0000 
   O   5    2.9963     1.2791     3.4093     4.8972     0.0000 
   N   6    3.0883     3.8234     5.2268     5.7644     2.9999     0.0000 
   N   7    1.8366     3.7190     4.3772     4.3891     3.4641     1.7321 
   N   8    3.5129     2.9191     4.8530     5.9655     1.7320     1.7320 
   N   9    3.6779     3.7214     5.4574     6.2983     2.6457     1.0000 
   C  10    1.6180     1.0000     1.7820     3.0608     1.8366     3.5129 
   C  11    1.6180     1.7820     1.0001     2.0886     2.8219     4.2636 
   C  12    1.0000     1.7820     2.5877     3.3318     2.0000     2.6457 
   C  13    0.9999     2.5876     1.7821     1.7321     3.3804     4.0553 
   C  14    1.7820     2.1756     3.5202     4.3155     1.7320     1.7320 
   C  15    1.7820     3.5202     2.1756     0.9999     4.3772     4.8530 
   C  16    2.0886     3.1718     4.3155     4.7650     2.6457     1.0000 
   C  17    2.6767     1.9909     3.8543     5.0064     1.0000     2.0000 
   H  18    1.8211     0.9064     2.3795     3.6492     1.2782     3.0443 
   H  19    2.1026     1.3312     0.9064     2.5549     2.5192     4.4104 
   H  20    1.8443     1.2031     2.7537     3.9207     1.1520     2.6654 
   H  21    0.9063     3.0990     2.3795     1.8700     3.7487     3.9495 
   H  22    2.2510     4.1399     2.7119     1.0812     4.9764     5.2465 
   H  23    1.4934     3.6584     2.6442     1.5967     4.3574     4.4500 
   H  24    3.0316     0.6199     2.0051     3.8749     1.7627     4.4416 
   H  25    3.0317     2.0051     0.6200     2.5783     3.2832     5.4300 
   H  26    3.1840     4.4734     2.5600     0.6200     5.5137     6.2656 
   H  27    3.4493     4.4211     5.7278     6.1142     3.6200     0.6201 
   H  28    2.3944     4.3310     4.9647     4.8393     4.0130     1.8397 
   H  29    1.3374     3.5538     3.9234     3.7900     3.5191     2.2901 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.0000     0.0000 
   N   9    2.6458     1.0000     0.0000 
   C  10    2.9964     3.0883     3.6779     0.0000 
   C  11    3.3805     4.0553     4.5663     0.9999     0.0000 
   C  12    2.0000     2.6457     3.0000     1.0000     1.6180     0.0000 
   C  13    2.8220     4.2636     4.5663     1.6180     1.0000     1.6180 
   C  14    1.7321     1.7320     2.0000     1.7820     2.5876     1.0000 
   C  15    3.4093     5.2268     5.4574     2.5876     1.7821     2.5877 
   C  16    1.0001     2.0000     1.7320     2.6767     3.3317     1.7320 
   C  17    2.6458     1.0000     1.7320     2.0886     3.0608     1.7320 
   H  18    2.8126     2.4757     3.1103     0.6200     1.6153     0.9063 
   H  19    3.7488     3.9495     4.5790     0.9063     0.6200     1.8210 
   H  20    2.5640     2.1169     2.7216     0.9751     1.9418     0.8500 
   H  21    2.5192     4.4104     4.5790     2.1026     1.6153     1.8210 
   H  22    3.6969     5.7510     5.9156     3.2017     2.3986     3.1347 
   H  23    2.9098     5.0063     5.1317     2.6728     2.0509     2.4337 
   H  24    4.3004     3.4691     4.3098     1.4158     1.9172     2.3266 
   H  25    4.7527     4.8560     5.5512     1.9172     1.4158     2.8491 
   H  26    4.8122     6.5482     6.8433     3.6771     2.7084     3.9055 
   H  27    1.8397     2.2901     1.4158     4.0544     4.7469     3.1408 
   H  28    0.6200     3.3533     2.8292     3.6160     3.9728     2.6200 
   H  29    0.6200     3.3533     3.1408     2.7192     2.9435     1.7733 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5876     0.0000 
   C  15    1.0001     3.5202     0.0000 
   C  16    3.0608     1.0000     3.8543     0.0000 
   C  17    3.3317     1.0000     4.3155     1.7320     0.0000 
   H  18    2.1026     1.3313     3.0990     2.3058     1.4759     0.0000 
   H  19    1.6153     2.6832     2.3795     3.5452     2.9521     1.4809 
   H  20    2.2990     0.9750     3.2982     1.9688     1.1194     0.3907 
   H  21    0.6200     2.6832     0.9064     2.9521     3.5452     2.4948 
   H  22    1.5968     4.0269     0.6200     4.2586     4.8667     3.6991 
   H  23    1.0813     3.2752     0.6200     3.4639     4.1544     3.0967 
   H  24    2.8491     2.7929     3.6991     3.7868     2.5782     1.4982 
   H  25    2.3267     3.6992     2.7930     4.5737     3.8749     2.4419 
   H  26    2.2901     4.8764     1.4157     5.2661     5.5994     4.2608 
   H  27    4.4416     2.2901     5.1675     1.4158     2.6200     3.6180 
   H  28    3.3534     2.2901     3.8439     1.4158     3.1408     3.4253 
   H  29    2.2803     1.8397     2.8030     1.4158     2.8292     2.6619 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.8619     0.0000 
   H  21    2.2248     2.6146     0.0000 
   H  22    2.9894     3.8801     1.3450     0.0000 
   H  23    2.6708     3.2270     0.6137     0.7971     0.0000 
   H  24    1.3373     1.8186     3.4161     4.3147     3.9297     0.0000 
   H  25    1.0287     2.8321     2.9398     3.3317     3.2454     1.6713 
   H  26    3.1693     4.5237     2.3222     1.2046     1.9203     4.4822 
   H  27    4.9401     3.2470     4.2617     5.5082     4.7133     5.0405 
   H  28    4.3596     3.1642     2.9850     4.0598     3.2984     4.9166 
   H  29    3.3779     2.4894     1.9243     3.0774     2.2919     4.0961 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    3.1228     0.0000 
   H  27    5.9662     6.5827     0.0000 
   H  28    5.3571     5.2185     1.7320     0.0000 
   H  29    4.3476     4.1995     2.4522     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3608987140
   O   2   -0.3862198351
   O   3   -0.3864800667
   O   4   -0.3923672409
   O   5   -0.2637555458
   N   6   -0.2455560345
   N   7   -0.3430770486
   N   8   -0.0881665429
   N   9   -0.0632508205
   C  10    0.1139675947
   C  11    0.1119855784
   C  12    0.1208439799
   C  13    0.1108282187
   C  14    0.0902119189
   C  15    0.0729379620
   C  16    0.1226277918
   C  17    0.2989172767
   H  18    0.0649468890
   H  19    0.0646808895
   H  20    0.0676117879
   H  21    0.0645909327
   H  22    0.0583691461
   H  23    0.0583691461
   H  24    0.2100165026
   H  25    0.2100037178
   H  26    0.2095080252
   H  27    0.1919477537
   H  28    0.1437033687
   H  29    0.1437033687


BOND ANGLES
  12    1   13   C3   O3   C3    108.001
  10    2   24   C3   O3   HO    120.003
  11    3   25   C3   O3   HO    119.999
  15    4   26   C3   O3   HO    120.003
   9    6   16  Nar  Nar  Car    120.001
   9    6   27  Nar  Nar   HC    120.002
  16    6   27  Car  Nar   HC    119.997
  16    7   28  Car  Npl   HC    120.000
  16    7   29  Car  Npl   HC    119.998
  28    7   29   HC  Npl   HC    120.002
   9    8   17  Nar  Nar  Car    120.001
   6    9    8  Nar  Nar  Nar    119.999
   2   10   11   O3   C3   C3    125.998
   2   10   12   O3   C3   C3    126.000
   2   10   18   O3   C3   HC     63.001
  11   10   12   C3   C3   C3    108.001
  11   10   18   C3   C3   HC    171.000
  12   10   18   C3   C3   HC     62.999
   3   11   10   O3   C3   C3    126.002
   3   11   13   O3   C3   C3    125.998
   3   11   19   O3   C3   HC     63.003
  10   11   13   C3   C3   C3    108.000
  10   11   19   C3   C3   HC     62.999
  13   11   19   C3   C3   HC    171.000
   1   12   10   O3   C3   C3    107.997
   1   12   14   O3   C3  Car    126.001
   1   12   20   O3   C3   HC    171.001
  10   12   14   C3   C3  Car    126.001
  10   12   20   C3   C3   HC     63.003
  14   12   20  Car   C3   HC     62.998
   1   13   11   O3   C3   C3    108.000
   1   13   15   O3   C3   C3    126.002
   1   13   21   O3   C3   HC     62.999
  11   13   15   C3   C3   C3    125.998
  11   13   21   C3   C3   HC    171.000
  15   13   21   C3   C3   HC     63.003
  12   14   16   C3  Car  Car    120.001
  12   14   17   C3  Car  Car    120.001
  16   14   17  Car  Car  Car    119.999
   4   15   13   O3   C3   C3    120.003
   4   15   22   O3   C3   HC     79.999
   4   15   23   O3   C3   HC    159.999
  13   15   22   C3   C3   HC    159.998
  13   15   23   C3   C3   HC     79.998
  22   15   23   HC   C3   HC     80.000
   6   16    7  Nar  Car  Npl    119.998
   6   16   14  Nar  Car  Car    120.001
   7   16   14  Npl  Car  Car    120.001
   5   17    8   O2  Car  Nar    120.001
   5   17   14   O2  Car  Car    119.999
   8   17   14  Nar  Car  Car    120.001


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


CHIRAL ATOMS
  16   14   17    8      0.026
  16   14   17    8      0.026
  16   14   17    8      0.026
  16   14   17    8      0.026