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3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide ID: AN-5907
CAS:85622-93-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=c1n2c(nnn1C)c(nc2)C(=O)N	5394
FORMULA: C6H6N6O2
MASS: 194.1508
EXACT MASS: 194.0552235
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.7290     0.0000 
   N   3    1.7321     3.0569     0.0000 
   N   4    1.7320     3.7928     1.7321     0.0000 
   N   5    3.1210     2.6708     1.6094     3.3000     0.0000 
   N   6    3.0000     2.0895     1.7321     1.7320     2.5962     0.0000 
   N   7    2.6457     3.0636     2.0000     1.0000     3.3000     1.0000 
   N   8    5.0312     1.7321     3.3251     4.6691     2.0846     3.2471 
   C   9    2.6458     2.0845     1.0000     2.0000     1.6094     1.0001 
   C  10    3.3393     1.7321     1.6117     2.9792     0.9940     1.8228 
   C  11    1.0000     3.7901     1.0001     1.0000     2.5962     2.0000 
   C  12    2.1710     3.3236     0.9941     2.6956     0.9940     2.5576 
   C  13    2.0000     4.7334     2.6458     1.0000     4.2473     2.6457 
   C  14    4.3139     1.0000     2.5819     3.7444     1.7764     2.2534 
   H  15    2.0945     3.9322     1.4478     3.0069     1.4478     3.1226 
   H  16    1.4955     4.9569     2.5121     1.1766     4.1156     2.9083 
   H  17    2.3715     5.3274     3.2380     1.6199     4.8453     3.2379 
   H  18    2.5557     4.5834     2.9083     1.1766     4.4620     2.5121 
   H  19    5.6179     1.8397     3.8990     5.1589     2.7043     3.6409 
   H  20    4.9607     2.2901     3.3195     4.8164     1.8718     3.5509 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    4.2281     0.0000 
   C   9    1.7321     2.6708     0.0000 
   C  10    2.6956     1.7321     0.9941     0.0000 
   C  11    1.7320     4.2883     1.7321     2.5576     0.0000 
   C  12    2.9792     3.0519     1.6117     1.6094     1.8228     0.0000 
   C  13    1.7320     5.6686     3.0000     3.9773     1.7320     3.5497 
   C  14    3.2419     1.0000     1.7764     1.0001     3.4783     2.5788 
   H  15    3.4394     3.5301     2.2100     2.2071     2.0432     0.6200 
   H  16    2.1114     5.7185     3.0634     3.9930     1.5200     3.3161 
   H  17    2.2900     6.2884     3.6200     4.5965     2.2900     4.1124 
   H  18    1.5200     5.6863     3.0634     4.0575     2.1114     3.8694 
   H  19    4.6381     0.6200     3.1782     2.2901     4.8435     3.6681 
   H  20    4.4942     0.6200     2.8318     1.8397     4.3138     2.8658 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.7384     0.0000 
   H  15    3.7576     3.1515     0.0000 
   H  16    0.6200     4.8379     3.4299     0.0000 
   H  17    0.6200     5.3558     4.2746     0.8768     0.0000 
   H  18    0.6200     4.7190     4.1526     1.2399     0.8768     0.0000 
   H  19    6.1538     1.4157     4.1501     6.2411     6.7715     6.1284 
   H  20    5.8126     1.4157     3.2645     5.7967     6.4308     5.8940 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2443286842
   O   2   -0.2686136172
   N   3   -0.2318596104
   N   4   -0.1987310012
   N   5   -0.2283176590
   N   6   -0.1102173045
   N   7   -0.0597011337
   N   8   -0.3239875917
   C   9    0.1971210052
   C  10    0.1712901311
   C  11    0.3532249333
   C  12    0.1070479827
   C  13    0.0370040061
   C  14    0.2636074091
   H  15    0.1034167959
   H  16    0.0474794944
   H  17    0.0474794944
   H  18    0.0474794944
   H  19    0.1453029277
   H  20    0.1453029277


BOND ANGLES
   9    3   11  Car  Nar  Car    119.998
   9    3   12  Car  Nar  Car    107.850
  11    3   12  Car  Nar  Car    132.152
   7    4   11  Nar  Nar  Car    120.001
   7    4   13  Nar  Nar   C3    120.001
  11    4   13  Car  Nar   C3    119.999
  10    5   12  Car  Nar  Car    108.098
   7    6    9  Nar  Nar  Car    120.001
   4    7    6  Nar  Nar  Nar    120.001
  14    8   19   C2  Nam   HC    119.999
  14    8   20   C2  Nam   HC    119.995
  19    8   20   HC  Nam   HC    120.007
   3    9    6  Nar  Car  Nar    119.998
   3    9   10  Nar  Car  Car    107.850
   6    9   10  Nar  Car  Car    132.152
   5   10    9  Nar  Car  Car    108.101
   5   10   14  Nar  Car   C2    125.949
   9   10   14  Car  Car   C2    125.950
   1   11    3   O2  Car  Nar    119.998
   1   11    4   O2  Car  Nar    120.001
   3   11    4  Nar  Car  Nar    120.001
   3   12    5  Nar  Car  Nar    108.101
   3   12   15  Nar  Car   HC    125.949
   5   12   15  Nar  Car   HC    125.950
   4   13   16  Nar   C3   HC     89.999
   4   13   17  Nar   C3   HC    179.974
   4   13   18  Nar   C3   HC     90.001
  16   13   17   HC   C3   HC     90.000
  16   13   18   HC   C3   HC    179.974
  17   13   18   HC   C3   HC     90.000
   2   14    8   O2   C2  Nam    120.003
   2   14   10   O2   C2  Car    119.997
   8   14   10  Nam   C2  Car    120.000


TORSION ANGLES
  11    3    9    6      0.026
  11    3    9   10    179.974
  12    3    9    6    179.974
  12    3    9   10      0.026
   9    3   11    1    179.974
   9    3   11    4      0.026
  12    3   11    1      0.026
  12    3   11    4    179.974
   9    3   12    5      0.026
   9    3   12   15    179.974
  11    3   12    5    179.974
  11    3   12   15      0.026
  11    4    7    6      0.026
  13    4    7    6    179.974
   7    4   11    1    179.974
   7    4   11    3      0.026
  13    4   11    1      0.026
  13    4   11    3    179.974
   7    4   13   16    179.974
   7    4   13   17    179.974
   7    4   13   18      0.026
  11    4   13   16      0.026
  11    4   13   17      0.026
  11    4   13   18    179.974
  12    5   10    9      0.026
  12    5   10   14    179.974
  10    5   12    3      0.026
  10    5   12   15    179.974
   9    6    7    4      0.026
   7    6    9    3      0.026
   7    6    9   10    179.974
  19    8   14    2      0.026
  19    8   14   10    179.974
  20    8   14    2    179.974
  20    8   14   10      0.026
   3    9   10    5      0.026
   3    9   10   14    179.974
   6    9   10    5    179.974
   6    9   10   14      0.026
   5   10   14    2    179.974
   5   10   14    8      0.026
   9   10   14    2      0.026
   9   10   14    8    179.974