[(2S)-4-(2-Amino-6-Oxo-3H-Purin-9-Yl)-2-Hydroxybutyl] (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
[CAS# 108491-46-9]

Identification

• Name: [(2S)-4-(2-Amino-6-Oxo-3H-Purin-9-Yl)-2-Hydroxybutyl] (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
• Synonyms: [(2S)-4-(2-Amino-6-Oxo-3H-Purin-9-Yl)-2-Hydroxy-Butyl] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2S)-4-(2-Amino-6-Keto-3H-Purin-9-Yl)-2-Hydroxy-Butyl] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; Buciclovir Triphosphate
• Molecular Formula: C₉H₁₆N₅O₁₂P₃
• Molecular Weight: 479.17
• CAS Registry Number: 108491-46-9
• SMILES: [C@H](O)(CC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO[P](O[P](O[P](O)(O)=O)(O)=O)(O)=O
• InChI: 1S/C9H16N5O12P3/c10-9-12-7-6(8(16)13-9)11-4-14(7)2-1-5(15)3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4-5,15H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1
• InChIKey: CWMYQLUEXUJQIR-YFKPBYRVSA-N

Properties

• Density: 2.415g/cm³ (Cal.)
• Boiling point: 943.133°C at 760 mmHg (Cal.)
• Flash point: 524.188°C (Cal.)