(2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxyoxolan-3-Olate
[CAS# 108646-17-9]

Identification

• Name: (2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxyoxolan-3-Olate
• Synonyms: (2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate; (2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoyl-1-Pyridin-1-Iumyl)-4-Hydroxy-3-Tetrahydrofuranolate; (2S,3S,4S,5R)-2-(3-Aminocarbonylpyridin-1-Ium-1-Yl)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-Oxolan-3-Olate
• Molecular Formula: C₂₁H₂₇N₇O₁₄P₂
• Molecular Weight: 663.43
• CAS Registry Number: 108646-17-9
• 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]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16-,20+,21-/m1/s1
• InChIKey: VOXRVZMOBSLKFE-DUYCQTTQSA-N