1DG
Summary
| Name: | (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE |
| Formula: | C27 H33 N8 O18 P3 |
| Formal charge: | 0 |
| Formula weight: | 850.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-[(4R)-3-aminocarbonyl-4-pyridin-4-ylcarbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C1=CN(C=C[C@H]1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cnccc1C(=O)[C@@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cnccc1C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | FPZCWRGJBUDVSB-MXUAFQDZSA-N |
