2'-Deoxynicotinamide Adenine Dinucleotide
[CAS# 6697-37-6]

Identification

• Name: 2'-Deoxynicotinamide Adenine Dinucleotide
• Synonyms: (2R,3R,4S,5R)-5-[[[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate; (2R,3R,4S,5R)-5-[[[[(2R,3S,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoyl-1-Pyridin-1-Iumyl)-4-Hydroxy-3-Tetrahydrofuranolate; (2R,3R,4S,5R)-2-(3-Aminocarbonylpyridin-1-Ium-1-Yl)-5-[[[[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Oxolan-3-Olate
• Molecular Formula: C₂₁H₂₇N₇O₁₃P₂
• Molecular Weight: 647.43
• CAS Registry Number: 6697-37-6
• SMILES: [C@H]1(O[C@@H]([C@@H](O)C1)CO[P](O[P](OC[C@H]3O[C@@H]([N+]2=CC(=CC=C2)C(=O)N)[C@H]([O-])[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C21H27N7O13P2/c22-18-15-20(25-8-24-18)28(9-26-15)14-4-11(29)12(39-14)6-37-42(33,34)41-43(35,36)38-7-13-16(30)17(31)21(40-13)27-3-1-2-10(5-27)19(23)32/h1-3,5,8-9,11-14,16-17,21,29-30H,4,6-7H2,(H2,23,32)(H,33,34)(H,35,36)(H2,22,24,25)/t11-,12+,13+,14+,16+,17+,21+/m0/s1
• InChIKey: RXYYOFBFVPRKQV-HJKWLTBHSA-N