4-Amino-1-[5-O-[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]-beta-D-Arabinofuranosyl]-2(1H)-Pyrimidinone
[CAS 13191-15-6]

Identification

• Name: 4-Amino-1-[5-O-[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]-beta-D-Arabinofuranosyl]-2(1H)-Pyrimidinone
• Synonyms: [(2R,3S,4S,5R)-5-(4-Amino-2-Oxo-Pyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,4S,5R)-5-(4-Amino-2-Oxo-1-Pyrimidinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,4S,5R)-5-(4-Amino-2-Keto-Pyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₉H₁₆N₃O₁₄P₃
• Molecular Weight: 483.16
• CAS Registry Number: 13191-15-6
• 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)N2C(=O)N=C(N)C=C2
• InChI: 1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
• InChIKey: PCDQPRRSZKQHHS-CCXZUQQUSA-N

Properties

• Density: 2.506g/cm³ (Cal.)
• Boiling point: 849.205°C at 760 mmHg (Cal.)
• Flash point: 467.382°C (Cal.)