Nicotinamide-benzimidazole dinucleotide
[[(2R,3S,4R,5R)-5-(benzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Also Known As: Nicotinamide-benzimidazole dinucleotide|Benzimidazole-nicotinamide dinucleotide|[[(2R,3S,4R,5R)-5-(benzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate|3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-pyrophosphate, 5'-ester with 1-beta-D-ribofuranosylbenzimidazole, inner salt|Pyridinium, 3-(aminocarbonyl)-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-, inner salt, P'-5'-ester with 1-beta-D-ribofuranosyl-1H-benzimidazole|Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-(trihydrogen pyrophosphate), inner salt, 5'-5'-ester with 1beta-D-ribofuranosylbenzimidazole
| Molecular Formula | C23H28N4O14P2 |
|---|---|
| Molecular Weight | 646.1077 g/mol |
| LogP | -2.0201 |
| Topological Polar Surface Area | 269.29 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 11 |
| Exact Mass | 646.1077 |
| Monoisotopic Mass | 646.1077 |
| Heavy Atoms | 43 |
| Complexity | 1567.5151 |
Chemical Identifiers
| CAS Number | 606-77-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC=CC(=C5)C(=O)N)O)O)OP(=O)(O)[O-])O)O |
Product Overview
Nicotinamide-benzimidazole dinucleotide (CAS 606-77-9), with molecular formula C23H28N4O14P2 and molecular weight 646.1077 g/mol. IUPAC: [[(2R,3S,4R,5R)-5-(benzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.