(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoyl-5-Methylpyridin-1-Ium-1-Yl)-4-Hydroxyoxolan-3-Olate
[CAS# 56541-76-5]

Identification

• Name: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoyl-5-Methylpyridin-1-Ium-1-Yl)-4-Hydroxyoxolan-3-Olate
• Synonyms: (2R,3R,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-Carbamoyl-5-Methyl-Pyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate; (2R,3R,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-5-Methyl-1-Pyridin-1-Iumyl)-4-Hydroxy-3-Tetrahydrofuranolate; (2R,3R,4S,5R)-2-(3-Aminocarbonyl-5-Methyl-Pyridin-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: C₂₂H₂₉N₇O₁₄P₂
• Molecular Weight: 677.46
• CAS Registry Number: 56541-76-5
• 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)C(=O)N)[C@H]([O-])[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C22H29N7O14P2/c1-9-2-10(19(24)34)4-28(3-9)21-16(32)14(30)11(41-21)5-39-44(35,36)43-45(37,38)40-6-12-15(31)17(33)22(42-12)29-8-27-13-18(23)25-7-26-20(13)29/h2-4,7-8,11-12,14-17,21-22,30-31,33H,5-6H2,1H3,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1
• InChIKey: RJSCGLJSQBHFOX-SWOWCTPLSA-N