[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]Oxolan-3-Yl] Phosphono Hydrogen Phosphate
[CAS# 33503-72-9]

Identification

• Name: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]Oxolan-3-Yl] Phosphono Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl] Phosphono Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-3-Tetrahydrofuranyl] Phosphono Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl] Phosphono Hydrogen Phosphate
• Molecular Formula: C₁₀H₁₇N₅O₁₇P₄
• Molecular Weight: 603.16
• CAS Registry Number: 33503-72-9
• SMILES: [P](O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O[P](O)(O)=O)(O)=O)[N]2C3=C(N=C2)C(=O)N=C(N3)N)(O[P](O)(O)=O)(O)=O
• InChI: 1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: BUFLLCUFNHESEH-UUOKFMHZSA-N

Properties

• Density: 2.859g/cm³ (Cal.)
• Boiling point: 1134.191°C at 760 mmHg (Cal.)
• Flash point: 639.735°C (Cal.)