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nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)

nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1) ID: BBC/467
CAS:437-74-1
Supplier:Aronis

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SMILES:c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(CN(CCO)C)O.C(=O)(c1cnccc1)O	
FORMULA: C19H26N6O6
MASS: 434.4463
EXACT MASS: 434.1913826
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3375     0.0000 
   N   3    1.3313     2.3143     0.0000 
   N   4    2.6463     2.2834     2.3060     0.0000 
   C   5    2.2834     2.6463     1.3170     1.3375     0.0000 
   C   6    2.3107     1.3293     2.6750     1.3149     2.3025     0.0000 
   N   7    1.3150     2.1472     2.4143     3.9412     3.5569     3.4030 
   N   8    2.1438     1.3137     3.4030     3.5564     3.9393     2.4143 
   C   9    2.1279     2.1292     3.4413     4.3562     4.3555     3.4413 
   C  10   11.8717    10.5353    12.6371    10.8783    12.1771     9.9900 
   C  11   10.5353     9.1993    11.3119     9.5902    10.8783     8.6728 
   C  12    3.4461     2.3630     4.6384     4.2861     4.9662     2.9867 
   O  13    3.4942     3.9740     2.2792     2.3122     1.3277     3.5143 
   O  14    3.5340     2.3107     4.0125     2.3025     3.5287     1.3375 
   C  15    4.4263     3.5431     5.7076     5.5893     6.1870     4.2999 
   O  16   12.5478    11.2125    13.2082    11.3055    12.6309    10.5353 
   N  17    8.5441     7.2117     9.1993     7.3553     8.6657     6.5292 
   C  18    2.3143     3.5379     1.3375     3.5326     2.3060     4.0125 
   C  19    3.9719     3.4934     3.5143     1.3256     2.3086     2.2792 
   C  20    5.6652     4.6561     6.9074     6.4984     7.2557     5.1836 
   N  21    6.7159     5.8258     8.0047     7.7723     8.4600     6.4606 
   O  22   12.6325    11.3073    13.4860    11.8504    13.1209    10.8815 
   C  23    9.8779     8.5441    10.5353     8.6657     9.9832     7.8639 
   O  24    4.4719     3.9554     5.8031     6.1955     6.5373     4.9960 
   C  25    9.9853     8.6680    10.8815     9.3655    10.5964     8.3219 
   O  26   10.2281     9.2686    11.5000    11.0481    11.8646     9.7377 
   C  27    7.8639     6.5292     8.6728     7.0693     8.3178     6.0652 
   C  28    7.9405     6.9618     9.2016     8.7625     9.5586     7.4492 
   C  29    6.7444     6.0808     8.0722     8.2146     8.7172     6.9376 
   C  30    9.0038     8.1113    10.2963    10.0013    10.7378     8.6863 
   C  31    8.6680     7.3581     9.5938     8.1682     9.3655     7.0742 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.1500     0.0000 
   C   9    1.3228     1.3228     0.0000 
   C  10   12.2958    10.1511    11.3032     0.0000 
   C  11   10.9613     8.8182     9.9801     1.3375     0.0000 
   C  12    3.4534     1.3428     2.3819     8.9215     7.5981     0.0000 
   O  13    4.6866     5.2645     5.6117    13.1248    11.8542     6.2858 
   O  14    4.4522     2.8844     4.1484     8.6728     7.3630     2.8266 
   C  15    4.0794     2.3061     2.7924     8.9154     7.6399     1.3215 
   O  16   13.0812    10.9594    12.1668     1.3293     2.3107     9.7924 
   N  17    9.1320     7.0455     8.3027     3.5379     2.3143     5.9739 
   C  18    2.8844     4.4522     4.1484    13.9647    12.6371     5.7602 
   C  19    5.2645     4.6866     5.6117    10.6002     9.3692     5.1881 
   C  20    5.3994     3.5216     4.1190     7.8519     6.6267     2.2949 
   N  21    6.2570     4.6041     4.9361     8.1748     7.0594     3.5057 
   O  22   12.9426    10.7936    11.8695     1.3257     2.3087     9.5084 
   C  23   10.4430     8.3397     9.5772     2.3143     1.3313     7.2234 
   O  24    3.7427     2.6462     2.4402    10.1431     8.8928     2.2966 
   C  25   10.2689     8.1206     9.1966     2.3122     1.3278     6.8335 
   O  26    9.7808     8.0982     8.4583     7.5786     6.9275     6.9083 
   C  27    8.2954     6.1583     7.3495     4.0125     2.6750     4.9740 
   C  28    7.5587     5.8035     6.2430     7.3518     6.3624     4.6011 
   C  29    6.0428     4.7778     4.7435     9.4823     8.3827     3.9668 
   C  30    8.4925     6.8962     7.1701     8.0454     7.2007     5.7731 
   C  31    8.9324     6.7847     7.8606     3.5366     2.3122     5.4960 

              O  13      O  14      C  15      O  16      N  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    4.6146     0.0000 
   C  15    7.5141     4.1002     0.0000 
   O  16   13.4826     9.1993     9.9187     0.0000 
   N  17    9.5890     5.1960     6.3573     4.0125     0.0000 
   C  18    2.6427     5.3500     6.7073    14.5450    10.5353     0.0000 
   C  19    2.6750     2.6427     6.5095    10.8773     7.0677     4.6146 
   C  20    8.5707     4.6707     1.3269     8.9333     5.6543     7.9687 
   N  21    9.7840     5.9948     2.2980     9.3588     6.4803     8.9783 
   O  22   14.1301     9.5938     9.3256     2.2959     4.6229    14.7976 
   C  23   10.8773     6.5292     7.4939     2.6750     1.3375    11.8717 
   O  24    7.8490     5.0960     1.3401    11.1874     7.6901     6.5880 
   C  25   11.6702     7.0742     6.6893     3.5252     2.6571    12.1799 
   O  26   13.1746     9.0263     5.8019     8.9058     7.5072    12.5032 
   C  27    9.3692     4.7894     5.1836     4.8184     1.3293     9.9900 
   C  28   10.8704     6.8020     3.5217     8.6043     6.2215    10.2287 
   C  29   10.0419     6.7068     2.6453    10.6784     7.7767     8.8906 
   C  30   12.0588     8.0955     4.5901     9.3461     7.3550    11.2544 
   C  31   10.4799     5.8662     5.3854     4.6229     2.2959    10.8815 

              C  19      C  20      N  21      O  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.2536     0.0000 
   N  21    8.5669     1.3255     0.0000 
   O  22   11.6702     8.1557     8.2673     0.0000 
   C  23    8.3164     6.6586     7.3222     3.5252     0.0000 
   O  24    7.2726     2.3167     2.6736    10.4724     8.8072     0.0000 
   C  25    9.3296     5.5722     5.8631     2.6750     2.2959     7.8790 
   O  26   11.6680     4.6134     3.5292     7.0948     7.7738     6.1179 
   C  27    7.0250     4.3783     5.1561     4.8175     2.3107     6.4970 
   C  28    9.4332     2.3062     1.3415     7.2760     6.8487     4.0151 
   C  29    9.1547     2.2927     1.3281     9.5254     8.6458     2.3033 
   C  30   10.7170     3.5036     2.2921     7.7656     7.8487     4.7965 
   C  31    8.2360     4.3224     4.7704     4.0125     2.6571     6.6067 

              C  25      O  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    5.6085     0.0000 
   C  27    2.3087     6.3112     0.0000 
   C  28    5.0805     2.3073     4.9065     0.0000 
   C  29    7.1733     4.0083     6.4586     2.3209     0.0000 
   C  30    5.8786     1.3506     6.0684     1.3213     2.6578     0.0000 
   C  31    1.3375     5.2327     1.3257     4.1968     6.0978     5.2011 

              C  31
              -----------
   C  31    0.0000 



ATOMIC CHARGES
   C   1    0.1696378591
   C   2    0.1527770168
   N   3   -0.2627995462
   N   4   -0.2454492697
   C   5    0.3350176365
   C   6    0.2831714509
   N   7   -0.2062924537
   N   8   -0.3013939050
   C   9    0.1802037217
   C  10    0.3892610692
   C  11    0.0988782344
   C  12    0.1419621495
   O  13   -0.2461466955
   O  14   -0.2651523872
   C  15    0.1903034566
   O  16   -0.2404963036
   N  17   -0.2421014068
   C  18    0.1366182197
   C  19    0.1382759150
   C  20    0.1074879091
   N  21   -0.2670708940
   O  22   -0.2404963036
   C  23    0.1054276854
   O  24   -0.2195571556
   C  25    0.0097451732
   O  26   -0.2188653491
   C  27    0.0988895991
   C  28    0.1081687327
   C  29    0.0897604287
   C  30    0.1993431598
   C  31    0.0208922527


BOND ANGLES
   2    1    3  Car  Car  Nar    120.255
   2    1    7  Car  Car  Nar    108.089
   3    1    7  Nar  Car  Nar    131.656
   1    2    6  Car  Car  Car    120.103
   1    2    8  Car  Car  Nar    107.919
   6    2    8  Car  Car  Nar    131.978
   1    3    5  Car  Nar  Car    119.126
   1    3   18  Car  Nar   C3    120.255
   5    3   18  Car  Nar   C3    120.619
   5    4   19  Car  Nar   C3    120.194
   5    4    6  Car  Nar  Car    120.465
   6    4   19  Car  Nar   C3    119.341
   3    5    4  Nar  Car  Nar    120.619
   4    5   13  Nar  Car   O2    120.347
   3    5   13  Nar  Car   O2    119.034
   2    6   14  Car  Car   O2    120.103
   2    6    4  Car  Car  Nar    119.432
   4    6   14  Nar  Car   O2    120.465
   1    7    9  Car  Nar  Car    107.552
   2    8   12  Car  Nar   C3    125.621
   2    8    9  Car  Nar  Car    107.722
   9    8   12  Car  Nar   C3    126.656
   7    9    8  Nar  Car  Nar    108.717
  11   10   16  Car  Cac O.co2    120.103
  11   10   22  Car  Cac O.co2    120.191
  16   10   22 O.co2  Cac O.co2    119.706
  10   11   23  Cac  Car  Car    120.255
  10   11   25  Cac  Car  Car    120.344
  23   11   25  Car  Car  Car    119.400
   8   12   15  Nar   C3   C3    119.895
  12   15   20   C3   C3   C3    120.114
  12   15   24   C3   C3   O3    119.280
  20   15   24   C3   C3   O3    120.606
  23   17   27  Car  Nar  Car    120.103
  15   20   21   C3   C3   N3    120.081
  20   21   28   C3   N3   C3    119.695
  20   21   29   C3   N3   C3    119.535
  28   21   29   C3   N3   C3    120.770
  11   23   17  Car  Car  Nar    120.255
  11   25   31  Car  Car  Car    120.344
  17   27   31  Nar  Car  Car    119.706
  21   28   30   N3   C3   C3    118.809
  26   30   28   O3   C3   C3    119.432
  25   31   27  Car  Car  Car    120.191


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


CHIRAL ATOMS
  31   27   17   23      0.026