[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphate
[CAS# 87865-72-3]

Identification

• Name: [(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphate
• Synonyms: 3-Aminopyridine-1,N(6)-ethenoadenine dinucleotide phosphate; AADP; Pyridinium, 3-amino-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-β-D-ribofuranosyl)-, P'-5'-ester with 3-(2-O-phosphono-β-D-ribofuranosyl)-3H-imidazo(2,1-i)purine, inner salt
• Molecular Formula: C₂₂H₂₈N₇O₁₆P₃
• Molecular Weight: 739.42
• CAS Registry Number: 87865-72-3
• SMILES: [O-]P(=O)(OC[C@H]2O[C@@H]([n+]1cccc(N)c1)[C@H](O)[C@@H]2O)OP(=O)(O)OC[C@H]6O[C@@H](n5cnc3c5ncn4ccnc34)[C@H](OP(=O)(O)O)[C@@H]6O
• InChI: 1S/C22H28N7O16P3/c23-11-2-1-4-27(6-11)21-17(32)15(30)12(42-21)7-40-47(36,37)45-48(38,39)41-8-13-16(31)18(44-46(33,34)35)22(43-13)29-10-25-14-19-24-3-5-28(19)9-26-20(14)29/h1-6,9-10,12-13,15-18,21-22,30-32H,7-8,23H2,(H3-,33,34,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
• InChIKey: KJYUBJHMKOUNIF-RBEMOOQDSA-N