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3-benzyl-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
3-benzyl-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
ID: BP-11818
Supplier:BroadPharm

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SMILES:n1(c2c(c(n1)Cc1ccccc1)c(ncn2)O)C1CCCC1	
FORMULA: C17H18N4O
MASS: 294.3510
EXACT MASS: 294.1480612
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5956     0.0000 
   N   3    0.5992     0.9685     0.0000 
   C   4    0.9668     0.6000     0.9685     0.0000 
   C   5    0.9708     0.9702     0.6026     0.5969     0.0000 
   N   6    1.0937     0.6010     1.5616     1.0398     1.5380     0.0000 
   C   7    1.5350     1.0398     1.5616     0.6010     1.0933     1.2000 
   N   8    1.7889     1.2021     1.9853     1.0416     1.6192     1.0398 
   C   9    1.6187     1.0416     1.9853     1.2021     1.7907     0.6010 
   C  10    1.5708     1.4988     1.1437     0.9702     0.6000     2.0076 
   C  11    0.5969     1.0636     1.0632     1.5464     1.5489     1.3521 
   O  12    2.0040     1.5878     1.8758     1.0398     1.3001     1.8000 
   C  13    2.0405     2.0661     1.5142     1.5664     1.1096     2.5981 
   C  14    1.0673     1.3005     1.6233     1.8805     2.0318     1.3141 
   C  15    1.0695     1.6231     1.3018     2.0297     1.8843     1.9528 
   C  16    2.0976     2.2842     1.5058     1.8941     1.3292     2.8653 
   C  17    2.5892     2.5341     2.0934     1.9778     1.6269     3.0150 
   C  18    1.5521     2.0297     1.8814     2.5149     2.4455     2.2222 
   C  19    1.5489     1.8788     2.0277     2.4403     2.5153     1.9090 
   C  20    3.0796     3.0867     2.5398     2.5510     2.1452     3.5908 
   C  21    2.6761     2.8821     2.0787     2.4843     1.9264     3.4633 
   C  22    3.1145     3.2339     2.5317     2.7620     2.2640     3.7859 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6010     0.0000 
   C   9    1.0398     0.6000     0.0000 
   C  10    1.1918     1.7907     2.1241     0.0000 
   C  11    2.0852     2.2466     1.9461     2.1457     0.0000 
   O  12    0.6000     1.0398     1.5878     1.0933     2.5861     0.0000 
   C  13    1.7664     2.3674     2.7239     0.6010     2.5735     1.5444 
   C  14    2.3274     2.3355     1.8999     2.6303     0.6026     2.8882 
   C  15    2.6045     2.8222     2.5455     2.4455     0.6008     3.0575 
   C  16    2.2249     2.8187     3.0944     1.0401     2.5430     2.0977 
   C  17    2.0175     2.5964     3.0416     1.0401     3.1428     1.6248 
   C  18    3.0575     3.1890     2.8222     3.0217     0.9726     3.5543 
   C  19    2.9145     2.9345     2.4872     3.1140     0.9708     3.4640 
   C  20    2.6180     3.1973     3.6390     1.5896     3.6027     2.2167 
   C  21    2.7793     3.3785     3.6810     1.5878     3.0897     2.5825 
   C  22    2.9450     3.5426     3.9217     1.8002     3.5776     2.6312 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.1069     0.0000 
   C  15    2.7701     0.9724     0.0000 
   C  16    0.5994     3.1236     2.6074     0.0000 
   C  17    0.5994     3.6555     3.3647     1.0372     0.0000 
   C  18    3.3665     0.9724     0.6000     3.2052     3.9593     0.0000 
   C  19    3.5413     0.5992     0.9692     3.4764     4.1133     0.5995 
   C  20    1.0401     4.1449     3.7547     1.1987     0.6010     4.3546 
   C  21    1.0390     3.6807     3.0904     0.5981     1.1998     3.6784 
   C  22    1.1991     4.1540     3.6327     1.0360     1.0390     4.2275 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    4.5659     0.0000 
   C  21    3.9977     1.0401     0.0000 
   C  22    4.5121     0.6005     0.5993     0.0000 



ATOMIC CHARGES
   N   1   -0.2361483447
   C   2    0.1669155552
   N   3   -0.1719282711
   C   4    0.1088342542
   C   5    0.0905822125
   N   6   -0.2049257789
   C   7    0.2847946698
   N   8   -0.1853867215
   C   9    0.2030372137
   C  10    0.0740826240
   C  11    0.1067684818
   O  12   -0.2649957359
   C  13   -0.0161428060
   C  14    0.0244089517
   C  15    0.0244089517
   C  16   -0.0038842009
   C  17   -0.0038842009
   C  18    0.0020530866
   C  19    0.0020530866
   C  20   -0.0003116313
   C  21   -0.0003116313
   C  22   -0.0000197650


BOND ANGLES
   2    1    3  Car  Nar  Nar    108.313
   2    1   11  Car  Nar   C3    126.231
   3    1   11  Nar  Nar   C3    125.456
   1    2    4  Nar  Car  Car    107.924
   1    2    6  Nar  Car  Nar    132.133
   4    2    6  Car  Car  Nar    119.944
   1    3    5  Nar  Nar  Car    107.762
   2    4    7  Car  Car  Car    119.944
   2    4    5  Car  Car  Car    108.307
   5    4    7  Car  Car  Car    131.749
   3    5   10  Nar  Car   C3    143.999
   3    5    4  Nar  Car  Car    107.693
   4    5   10  Car  Car   C3    108.307
   2    6    9  Car  Nar  Car    120.113
   4    7    8  Car  Car  Nar    120.113
   4    7   12  Car  Car   O3    119.944
   8    7   12  Nar  Car   O3    119.944
   7    8    9  Car  Nar  Car    119.944
   6    9    8  Nar  Car  Nar    119.944
   5   10   13  Car   C3  Car    135.000
   1   11   14  Nar   C3   C3    125.692
   1   11   15  Nar   C3   C3    126.492
  14   11   15   C3   C3   C3    107.816
  10   13   16   C3  Car  Car    120.092
  10   13   17   C3  Car  Car    120.092
  16   13   17  Car  Car  Car    119.816
  11   14   19   C3   C3   C3    107.762
  11   15   18   C3   C3   C3    108.185
  13   16   21  Car  Car  Car    120.370
  13   17   20  Car  Car  Car    120.092
  15   18   19   C3   C3   C3    107.803
  14   19   18   C3   C3   C3    108.434
  17   20   22  Car  Car  Car    119.705
  16   21   22  Car  Car  Car    119.812
  20   22   21  Car  Car  Car    120.206


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1   11    179.974
   6    2    1    3    179.974
   6    2    1   11      0.026
   5    3    1    2      0.026
   5    3    1   11    179.974
   7    4    2    1    179.974
   7    4    2    6      0.026
   5    4    2    1      0.026
   5    4    2    6    179.974
  10    5    3    1    179.974
   4    5    3    1      0.026
   9    6    2    1    179.974
   9    6    2    4      0.026
   8    7    4    2      0.026
   8    7    4    5    179.974
  12    7    4    2    179.974
  12    7    4    5      0.026
   9    8    7    4      0.026
   9    8    7   12    179.974
   8    9    6    2      0.026
  13   10    5    3      0.026
  13   10    5    4    179.974
  14   11    1    2      0.026
  14   11    1    3    179.974
  15   11    1    2    179.974
  15   11    1    3      0.026
  16   13   10    5      0.026
  17   13   10    5    179.974
  19   14   11    1    179.974
  19   14   11   15      0.026
  18   15   11    1    179.974
  18   15   11   14      0.026
  21   16   13   10    179.974
  21   16   13   17      0.026
  20   17   13   10    179.974
  20   17   13   16      0.026
  19   18   15   11      0.026
  18   19   14   11      0.026
  22   20   17   13      0.026
  22   21   16   13      0.026
  21   22   20   17      0.026
   2    4    5    3      0.026
   2    4    5   10    179.974
   7    4    5    3    179.974
   7    4    5   10      0.026
  15   18   19   14      0.026
   6    9    8    7      0.026
  20   22   21   16      0.026