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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) |
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ID: BBC/467 CAS:437-74-1 Supplier:Aronis 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
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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
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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
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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
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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
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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
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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
4 6 2 Nar Car Car 119.432
6 2 1 Car Car Car 120.103
8 9 7 Nar Car Nar 108.717
9 7 1 Car Nar Car 107.552
17 27 31 Nar Car Car 119.706
27 31 25 Car Car Car 120.191
7 9 8 Nar Car Nar 108.717
9 8 2 Car Nar Car 107.722
2 6 4 Car Car Nar 119.432
6 4 5 Car Nar Car 120.465
31 27 17 Car Car Nar 119.706
27 17 23 Car Nar Car 120.103
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
N 3 is chiral: counterclockwise
N 4 is chiral: counterclockwise
N 8 is chiral: counterclockwise
C 15 is chiral: counterclockwise
N 21 is chiral: counterclockwise
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