Nicotinamide 1,N(6)-ethenoadenine dinucleotide
[CAS# 38806-38-1]

Identification

• Name: Nicotinamide 1,N(6)-ethenoadenine dinucleotide
• Synonyms: [(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-Imidazo[2,1-F]Purin-3-Yl-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate; [(2R,3S,4R,5R)-5-(3-Carbamoyl-1-Pyridin-1-Iumyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(3-Imidazo[2,1-F]Purinyl)-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] Phosphate; [(2R,3S,4R,5R)-5-(3-Aminocarbonylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-Imidazo[2,1-F]Purin-3-Yl-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate
• Molecular Formula: C₂₃H₂₇N₇O₁₄P₂
• Molecular Weight: 687.45
• CAS Registry Number: 38806-38-1
• 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)N)[C@H](O)[C@@H]3O)([O-])=O)(=O)O)[N]4C6=C(N=C4)C5=NC=C[N]5C=N6
• InChI: 1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
• InChIKey: JCDBQDNBEQHDHK-BSLNIGMPSA-N