Sign In Join Free

Products Information

Desmethyl sildenafil
Desmethyl sildenafil ID: B187331
CAS:139755-82-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c12c(n(nc2CCC)C)c(=O)[nH]c(n1)c1cc(S(=O)(=O)N2CCNCC2)ccc1OCC	
FORMULA: C21H28N6O4S
MASS: 460.5498
EXACT MASS: 460.1892744
INTERATOMIC DISTANCES

              C   1      C   2      S   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8263     0.0000 
   S   3    4.2833     4.3171     0.0000 
   N   4    0.8233     1.4057     3.5945     0.0000 
   C   5    1.4250     1.6071     2.8583     0.8233     0.0000 
   N   6    1.3384     0.8271     5.1331     2.1048     2.4265     0.0000 
   C   7    1.4280     0.7840     3.7792     1.6500     1.4280     1.4419 
   N   8    1.6538     1.3875     2.9670     1.4321     0.8250     2.1790 
   N   9    1.3310     1.3331     5.5457     2.1480     2.7094     0.8271 
   C  10    0.8197     1.3333     5.0794     1.5174     2.2269     1.3392 
   C  11    2.1769     2.4304     2.1851     1.4250     0.8233     3.2493 
   N  12    5.0170     5.1064     0.8269     4.2875     3.5987     5.9279 
   C  13    3.5955     3.7387     0.8275     2.8583     2.1867     4.5655 
   C  14    2.8583     2.9310     1.4250     2.1851     1.4333     3.7558 
   O  15    4.9061     4.8308     0.8309     4.2769     3.4955     5.6216 
   O  16    3.7464     3.6619     0.8279     3.1504     2.3496     4.4575 
   C  17    2.4741     2.9434     2.4812     1.6508     1.4352     3.7168 
   O  18    2.1848     1.4096     4.1165     2.4750     2.1794     1.7231 
   N  19    6.5512     6.7122     2.4807     5.7800     5.1589     7.5381 
   C  20    3.7819     4.0883     1.4352     2.9773     2.4812     4.9066 
   C  21    3.3045     3.7519     2.1865     2.4812     2.1919     4.5373 
   C  22    5.7208     5.7347     1.4375     5.0253     4.2958     6.5432 
   C  23    5.1458     5.3609     1.4243     4.3612     3.7778     6.1878 
   C  24    2.1412     1.4754     5.5644     2.8612     3.0475     0.8277 
   C  25    1.5185     2.1506     5.5649     1.9840     2.7872     2.1053 
   O  26    2.1865     2.8406     3.3045     1.4352     1.6583     3.5170 
   C  27    6.4462     6.5055     2.1884     5.7208     5.0249     7.3207 
   C  28    5.9540     6.1912     2.1884     5.1589     4.6018     7.0178 
   C  29    1.4280     2.1676     3.7792     0.8250     1.4280     2.7655 
   C  30    2.2301     2.7144     6.3799     2.7892     3.5759     2.4297 
   C  31    1.6500     2.4754     4.5901     1.4280     2.1802     2.8681 
   C  32    2.9365     3.4972     6.9174     3.3798     4.1953     3.2502 

              C   7      N   8      N   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8305     0.0000 
   N   9    2.0962     2.6973     0.0000 
   C  10    2.0893     2.4550     0.8252     0.0000 
   C  11    2.1802     1.4238     3.4949     2.9360     0.0000 
   N  12    4.5940     3.7753     6.3051     5.7952     2.8625     0.0000 
   C  13    3.3045     2.4741     4.8959     4.3675     1.4333     1.4292 
   C  14    2.4771     1.6466     4.1279     3.6562     0.8305     2.1811 
   O  15    4.2088     3.4457     6.1135     5.7187     2.9105     1.0083 
   O  16    3.0574     2.2791     4.9429     4.5624     1.8551     1.6401 
   C  17    2.8631     2.1873     3.7940     3.1061     0.8333     2.9813 
   O  18    0.8250     1.4280     2.5216     2.7319     2.8518     4.9434 
   N  19    6.2332     5.4087     7.8646     7.2973     4.3743     1.6538 
   C  20    3.7864     2.9761     5.1123     4.4832     1.6579     1.6544 
   C  21    3.6042     2.8631     4.6237     3.9259     1.4393     2.4777 
   C  22    5.1589     4.3662     6.9790     6.5160     3.6070     0.8305 
   C  23    4.9448     4.1144     6.4683     5.8768     2.9738     0.8208 
   C  24    1.7875     2.6136     1.4775     2.1425     3.8626     6.3811 
   C  25    2.8897     3.1653     1.4047     0.8233     3.3808     6.2253 
   O  26    2.9822     2.4833     3.4176     2.6465     1.4352     3.7858 
   C  27    5.9528     5.1499     7.7261     7.2277     4.2958     1.4333 
   C  28    5.7811     4.9506     7.2808     6.6693     3.7910     1.4321 
   C  29    2.4750     2.1848     2.6011     1.8202     1.6466     4.3662 
   C  30    3.4919     3.8796     1.6099     1.4280     4.1981     7.0479 
   C  31    2.9741     2.8601     2.4648     1.6411     2.4699     5.1509 
   C  32    4.2648     4.5877     2.4311     2.1770     4.7362     7.5377 

              C  13      C  14      O  15      O  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8275     0.0000 
   O  15    1.6452     2.0965     0.0000 
   O  16    1.0165     1.0265     1.1708     0.0000 
   C  17    1.6538     1.4393     3.2912     2.4088     0.0000 
   O  18    3.7801     2.9703     4.4043     3.3243     3.5989     0.0000 
   N  19    2.9767     3.7831     2.4025     3.2866     4.2958     6.5972 
   C  20    0.8250     1.4352     2.2474     1.8378     1.4333     4.3666 
   C  21    1.4280     1.6583     3.0156     2.3983     0.8305     4.2911 
   C  22    2.1908     2.8625     1.0333     2.1045     3.7937     5.4087 
   C  23    1.6404     2.4678     1.8251     2.2348     2.8583     5.3980 
   C  24    5.0821     4.2560     5.9603     4.8265     4.4170     1.6640 
   C  25    4.8015     4.1665     6.2605     5.1321     3.3571     3.5540 
   O  26    2.4771     2.1919     4.1130     3.1968     0.8233     3.7869 
   C  27    2.8625     3.5982     1.8528     2.9090     4.3767     6.2239 
   C  28    2.4766     3.3040     2.3935     3.0150     3.6060     6.2276 
   C  29    2.9727     2.4771     4.5412     3.5008     1.4250     3.3000 
   C  30    5.6227     4.9743     7.0638     5.9255     4.1790     4.0605 
   C  31    3.7764     3.3004     5.3601     4.3239     2.1754     3.7818 
   C  32    6.1303     5.5432     7.6395     6.5284     4.5917     4.8647 

              N  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   C  20    2.8625     0.0000 
   C  21    3.5997     0.8233     0.0000 
   C  22    1.4280     2.4849     3.3082     0.0000 
   C  23    1.4375     1.4251     2.1793     1.4306     0.0000 
   C  24    8.0206     5.5117     5.2200     6.9310     6.7215     0.0000 
   C  25    7.6439     4.7858     4.1282     6.9865     6.2077     2.8625 
   O  26    5.0259     2.1851     1.4333     4.6048     3.5960     4.2920 
   C  27    0.8292     2.9825     3.7872     0.8212     1.6574     7.7313 
   C  28    0.8233     2.1877     2.8625     1.6500     0.8362     7.5574 
   C  29    5.7208     2.8583     2.1867     5.1589     4.2833     3.5671 
   C  30    8.4683     5.6092     4.9422     7.8050     7.0318     3.0519 
   C  31    6.4465     3.5936     2.8583     5.9540     5.0131     3.6959 
   C  32    8.8798     6.0211     5.2958     8.3210     7.4443     3.8654 

              C  25      O  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    2.7295     0.0000 
   C  27    7.6550     5.1619     0.0000 
   C  28    6.9628     4.2958     1.4316     0.0000 
   C  29    1.9420     0.8275     5.7806     5.0253     0.0000 
   C  30    0.8250     3.5312     8.4783     7.7838     2.7595     0.0000 
   C  31    1.4056     1.4250     6.5520     5.7208     0.8233     2.1548 
   C  32    1.4243     3.8626     8.9556     8.1583     3.1753     0.8212 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    2.4375     0.0000 



ATOMIC CHARGES
   C   1    0.1200452090
   C   2    0.1543495249
   S   3    0.0633751123
   N   4   -0.2234645674
   C   5    0.1685357795
   N   6   -0.2429050109
   C   7    0.2994044084
   N   8   -0.1873436405
   N   9   -0.1719186137
   C  10    0.0977548132
   C  11    0.0711419625
   N  12   -0.1525788474
   C  13    0.1224953463
   C  14    0.0259923409
   O  15   -0.1527717741
   O  16   -0.1527717741
   C  17    0.1414959555
   O  18   -0.2634420544
   N  19   -0.2149972799
   C  20    0.0230223297
   C  21    0.0383691259
   C  22    0.1146059542
   C  23    0.1146059542
   C  24    0.1539373488
   C  25    0.0492109337
   O  26   -0.4753600292
   C  27    0.1078508953
   C  28    0.1078508953
   C  29    0.2055273071
   C  30    0.0064078416
   C  31    0.0511645761
   C  32    0.0004099772


BOND ANGLES
   2    1    4  Car  Car  Nar    116.891
   2    1   10  Car  Car  Car    108.202
   4    1   10  Nar  Car  Car    134.907
   1    2    6  Car  Car  Nar    108.089
   1    2    7  Car  Car  Car    124.923
   6    2    7  Nar  Car  Car    126.988
  12    3   13   N3  So2  Car    119.511
  13    3   15  Car  So2   O2    165.566
  13    3   16  Car  So2   O2     75.771
  12    3   15   N3  So2   O2     74.923
  12    3   16   N3  So2   O2    164.717
  15    3   16   O2  So2   O2     89.794
   1    4    5  Car  Nar  Car    119.863
   4    5    8  Nar  Car  Nar    120.645
   4    5   11  Nar  Car  Car    119.863
   8    5   11  Nar  Car  Car    119.492
   2    6   24  Car  Nar   C3    126.142
   2    6    9  Car  Nar  Nar    107.397
   9    6   24  Nar  Nar   C3    126.461
   2    7   18  Car  Car   O2    122.322
   2    7    8  Car  Car  Nar    118.472
   8    7   18  Nar  Car   O2    119.205
   5    8    7  Car  Nar  Car    119.205
   6    9   10  Nar  Nar  Car    108.290
   1   10    9  Car  Car  Nar    108.022
   9   10   25  Nar  Car   C3    116.885
   1   10   25  Car  Car   C3    135.093
   5   11   14  Car  Car  Car    120.150
   5   11   17  Car  Car  Car    120.069
  14   11   17  Car  Car  Car    119.782
   3   12   22  So2   N3   C3    120.296
   3   12   23  So2   N3   C3    119.630
  22   12   23   C3   N3   C3    120.075
   3   13   14  So2  Car  Car    118.868
   3   13   20  So2  Car  Car    120.566
  14   13   20  Car  Car  Car    120.566
  11   14   13  Car  Car  Car    119.652
  11   17   21  Car  Car  Car    119.782
  11   17   26  Car  Car   O3    120.069
  21   17   26  Car  Car   O3    120.150
  27   19   28   C3   N3   C3    120.069
  13   20   21  Car  Car  Car    120.069
  17   21   20  Car  Car  Car    120.150
  12   22   27   N3   C3   C3    120.403
  12   23   28   N3   C3   C3    119.595
  10   25   30  Car   C3   C3    120.069
  17   26   29  Car   O3   C3    119.365
  19   27   22   N3   C3   C3    119.815
  19   28   23   N3   C3   C3    120.043
  26   29   31   O3   C3   C3    119.365
  25   30   32   C3   C3   C3    119.815


TORSION ANGLES
   6    2    1    4    179.974
   6    2    1   10      0.026
   7    2    1    4      0.026
   7    2    1   10    179.974
  12    3   13   14    179.974
  12    3   13   20      0.026
  15    3   13   14      0.026
  15    3   13   20    179.974
  16    3   13   14      0.026
  16    3   13   20    179.974
   5    4    1    2      0.026
   5    4    1   10    179.974
   8    5    4    1      0.026
  11    5    4    1    179.974
  24    6    2    1    179.974
  24    6    2    7      0.026
   9    6    2    1      0.026
   9    6    2    7    179.974
  18    7    2    1    179.974
  18    7    2    6      0.026
   8    7    2    1      0.026
   8    7    2    6    179.974
   7    8    5    4      0.026
   7    8    5   11    179.974
   6    9   10    1      0.026
   6    9   10   25    179.974
   9   10    1    2      0.026
   9   10    1    4    179.974
  25   10    1    2    179.974
  25   10    1    4      0.026
  14   11    5    4    179.974
  14   11    5    8      0.026
  17   11    5    4      0.026
  17   11    5    8    179.974
  22   12    3   13    179.974
  22   12    3   15      0.026
  22   12    3   16      0.026
  23   12    3   13      0.026
  23   12    3   15    179.974
  23   12    3   16    179.974
   3   13   14   11    179.974
  20   13   14   11      0.026
  13   14   11    5    179.974
  13   14   11   17      0.026
  21   17   11    5    179.974
  21   17   11   14      0.026
  26   17   11    5      0.026
  26   17   11   14    179.974
  27   19   28   23      0.026
  13   20   21   17      0.026
  20   21   17   11      0.026
  20   21   17   26    179.974
  27   22   12    3    179.974
  27   22   12   23      0.026
  28   23   12    3    179.974
  28   23   12   22      0.026
  30   25   10    9      0.026
  30   25   10    1    179.974
  29   26   17   11      0.026
  29   26   17   21    179.974
  19   27   22   12      0.026
  19   28   23   12      0.026
  31   29   26   17    179.974
  32   30   25   10    179.974
   2    6    9   10      0.026
  24    6    9   10    179.974
   5    8    7    2      0.026
   5    8    7   18    179.974
  21   20   13    3    179.974
  21   20   13   14      0.026
  28   19   27   22      0.026