5-Methylnicotinamide-adenine dinucleotide
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Also Known As: 5-Methyl-NAD|5-Methylnicotinamide-adenine dinucleotide|(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate|Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-methyl-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt|(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
| Molecular Formula | C22H29N7O14P2 |
|---|---|
| Molecular Weight | 677.12476 g/mol |
| LogP | -3.33948 |
| Topological Polar Surface Area | 321.09 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 677.12476 |
| Monoisotopic Mass | 677.12476 |
| Heavy Atoms | 45 |
| Complexity | 1677.9578 |
Chemical Identifiers
| CAS Number | 56541-76-5 |
|---|---|
| SMILES | CC1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[O-])C(=O)N |
Product Overview
5-Methylnicotinamide-adenine dinucleotide (CAS 56541-76-5), with molecular formula C22H29N7O14P2 and molecular weight 677.12476 g/mol. IUPAC: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.