CNA
Summary
| Name: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
| Formula: | C22 H30 N7 O13 P2 |
| Formal charge: | 1 |
| Formula weight: | 662.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-{[(S)-{[(1R,2R,3S,4R)-4-(3-carbamoylpyridinium-1-yl)-2,3-dihydroxycyclopentyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.7.6 | [[(1R,2R,3S,4R)-4-(3-aminocarbonylpyridin-1-ium-1-yl)-2,3-bis(oxidanyl)cyclopentyl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| InChI | InChI | 1.03 | InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | DGPLSUKWXXSBCU-VGXGLJSLSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N |
