1-[5-[[[[5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Oxolan-2-Yl]Pyridine-5-Carboxylate
[CAS# 6450-77-7]

Identification

• Name: 1-[5-[[[[5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Oxolan-2-Yl]Pyridine-5-Carboxylate
• Synonyms: 1-[(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]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Pyridin-1-Ium-3-Carboxylate; 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]-3-Pyridin-1-Iumcarboxylate; 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Oxolan-2-Yl]Pyridin-1-Ium-3-Carboxylate
• Molecular Formula: C₂₁H₂₆N₆O₁₅P₂
• Molecular Weight: 664.42
• CAS Registry Number: 6450-77-7
• SMILES: [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@H](O)[C@H](O3)CO[P](O[P](OC[C@H]5O[C@@H]([N+]4=CC=CC(=C4)C([O-])=O)[C@@H]([C@@H]5O)O)(=O)O)(=O)O)O
• InChI: 1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
• InChIKey: SENPVEZBRZQVST-HISDBWNOSA-N