[(2R,3S,4R,5R)-5-(3-Acetylpyridin-1-Ium-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl] Phosphate
[CAS# 341-67-3]

Identification

• Name: [(2R,3S,4R,5R)-5-(3-Acetylpyridin-1-Ium-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl] Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(3-Acetylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-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,3R,4R,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-4-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] Phosphate; [[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-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: C₂₂H₂₉N₆O₁₇P₃
• Molecular Weight: 742.42
• CAS Registry Number: 341-67-3
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O[P](=O)(O)O)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/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
• InChIKey: CWZSJEPJRFQEBR-RBEMOOQDSA-N