3'-Deoxynicotinamide adenine dinucleotide
(2R,3R,4S,5R)-5-[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Also Known As: 3'-Deoxy NAD|3'-Deoxynicotinamide adenine dinucleotide|(2R,3R,4S,5R)-5-[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate|Adenosine 5'-(trihydrogen diphosphate), 3'-deoxy-, 5'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt|(2R,3R,4S,5R)-5-({[{[{[(2S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
| Molecular Formula | C21H27N7O13P2 |
|---|---|
| Molecular Weight | 647.1142 g/mol |
| LogP | -2.6187 |
| Topological Polar Surface Area | 300.86 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 11 |
| Exact Mass | 647.1142 |
| Monoisotopic Mass | 647.1142 |
| Heavy Atoms | 43 |
| Complexity | 1593.6919 |
Chemical Identifiers
| CAS Number | 60902-13-8 |
|---|---|
| SMILES | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC=CC(=C5)C(=O)N)[O-])O |
Product Overview
3'-Deoxynicotinamide adenine dinucleotide (CAS 60902-13-8), with molecular formula C21H27N7O13P2 and molecular weight 647.1142 g/mol. IUPAC: (2R,3R,4S,5R)-5-[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.