2-Amino-9-[5-[[[5-(4-Amino-2-Oxopyrimidin-1-Yl)-2-(Hydroxymethyl)Oxolan-3-Yl]Oxy-Methylphosphoryl]Oxymethyl]-4-Hydroxyoxolan-2-Yl]-3H-Purin-6-One
[CAS# 128312-31-2]

Identification

• Name: 2-Amino-9-[5-[[[5-(4-Amino-2-Oxopyrimidin-1-Yl)-2-(Hydroxymethyl)Oxolan-3-Yl]Oxy-Methylphosphoryl]Oxymethyl]-4-Hydroxyoxolan-2-Yl]-3H-Purin-6-One
• Synonyms: 2-Amino-9-[5-[[[5-(4-Amino-2-Oxo-Pyrimidin-1-Yl)-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl]Oxy-Methyl-Phosphoryl]Oxymethyl]-4-Hydroxy-Tetrahydrofuran-2-Yl]-3H-Purin-6-One; 2-Amino-9-[5-[[[5-(4-Amino-2-Oxo-1-Pyrimidinyl)-2-(Hydroxymethyl)-3-Tetrahydrofuranyl]Oxy-Methylphosphoryl]Oxymethyl]-4-Hydroxy-2-Tetrahydrofuranyl]-3H-Purin-6-One; 2-Amino-9-[5-[[[5-(4-Amino-2-Keto-Pyrimidin-1-Yl)-2-Methylol-Tetrahydrofuran-3-Yl]Oxy-Methyl-Phosphoryl]Oxymethyl]-4-Hydroxy-Tetrahydrofuran-2-Yl]-3H-Purin-6-One
• Molecular Formula: C₂₀H₂₇N₈O₉P
• Molecular Weight: 554.46
• CAS Registry Number: 128312-31-2
• SMILES: C1=NC5=C([N]1C2OC(C(O)C2)CO[P](OC4C(OC(N3C=CC(=NC3=O)N)C4)CO)(=O)C)NC(=NC5=O)N
• InChI: 1S/C20H27N8O9P/c1-38(33,37-10-5-15(35-11(10)6-29)27-3-2-13(21)24-20(27)32)34-7-12-9(30)4-14(36-12)28-8-23-16-17(28)25-19(22)26-18(16)31/h2-3,8-12,14-15,29-30H,4-7H2,1H3,(H2,21,24,32)(H3,22,25,26,31)
• InChIKey: XHXQRVAZNAXVMD-UHFFFAOYSA-N

Properties

• Density: 1.999g/cm³ (Cal.)
• Boiling point: 935.201°C at 760 mmHg (Cal.)
• Flash point: 519.391°C (Cal.)