3'-Deoxynicotinamide Adenine Dinucleotide
[CAS# 60902-13-8]

Identification

• Name: 3'-Deoxynicotinamide Adenine Dinucleotide
• Synonyms: (2R,3R,4S,5R)-5-[[[[(2S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-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-[[[[(2S,4R,5R)-5-(6-Amino-9-Purinyl)-4-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-[[[[(2S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-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: 60902-13-8
• SMILES: [C@H]1(O[C@@H](C[C@H]1O)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/c22-17-14-19(25-8-24-17)28(9-26-14)20-12(29)4-11(39-20)6-37-42(33,34)41-43(35,36)38-7-13-15(30)16(31)21(40-13)27-3-1-2-10(5-27)18(23)32/h1-3,5,8-9,11-13,15-16,20-21,29-30H,4,6-7H2,(H2,23,32)(H,33,34)(H,35,36)(H2,22,24,25)/t11-,12+,13+,15+,16+,20+,21+/m0/s1
• InChIKey: KZWAMALCNOMYNA-IYNGMOOJSA-N