2NF
Summary
| Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan-2-yl]methyl phosphate |
| Synonyms: | nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine dinucleotide |
| Formula: | C21 H26 F N7 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 665.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H26FN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H5-,23,24,25,26,33,34,35,36,37)/t10-,11-,12-,14-,15-,16-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | JSGNSBZQCQQLEF-OZCXFSBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc[n+](c1)[C@@H]2O[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]2F |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)F)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)F)C(=O)N |
