3-Acetylpyridine Adenine Dinucleotide
[CAS# 86-08-8]

Identification

• Name: 3-Acetylpyridine Adenine Dinucleotide
• Synonyms: [(2R,3S,4R,5R)-5-(3-Acetylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate; [(2R,3S,4R,5R)-5-(3-Acetyl-1-Pyridin-1-Iumyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] Phosphate; [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(3-Ethanoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methyl Phosphate
• Molecular Formula: C₂₂H₂₈N₆O₁₄P₂
• Molecular Weight: 662.44
• CAS Registry Number: 86-08-8
• EINECS: 201-649-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OC[C@H]3O[C@@H]([N+]2=CC(=CC=C2)C(=O)C)[C@H](O)[C@@H]3O)([O-])=O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
• InChIKey: KPVQNXLUPNWQHM-RBEMOOQDSA-N