[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(5-Oxo-1H-Tetrazolo[5,1-b]Purin-8-Yl)Oxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
[CAS# 77044-71-4]

Identification

• Name: [(2R,3S,4R,5R)-3,4-Dihydroxy-5-(5-Oxo-1H-Tetrazolo[5,1-b]Purin-8-Yl)Oxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-3,4-Dihydroxy-5-(5-Oxo-1H-Tetrazolo[5,1-B]Purin-8-Yl)Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-3,4-Dihydroxy-5-(5-Oxo-1H-Tetrazolo[5,1-B]Purin-8-Yl)-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-3,4-Dihydroxy-5-(5-Keto-1H-Tetrazolo[5,1-B]Purin-8-Yl)Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₁₀H₁₄N₇O₁₄P₃
• Molecular Weight: 549.18
• CAS Registry Number: 77044-71-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=O)N=C4N3NN=N4
• InChI: 1S/C10H14N7O14P3/c18-5-3(1-28-33(24,25)31-34(26,27)30-32(21,22)23)29-9(6(5)19)16-2-11-4-7(20)12-10-13-14-15-17(10)8(4)16/h2-3,5-6,9,18-19H,1H2,(H,24,25)(H,26,27)(H2,21,22,23)(H,12,13,15,20)/t3-,5-,6-,9-/m1/s1
• InChIKey: RHRPWIGJGVLBSI-UUOKFMHZSA-N

Properties

• Density: 2.977g/cm³ (Cal.)
• Boiling point: 989.691°C at 760 mmHg (Cal.)
• Flash point: 552.345°C (Cal.)