2-Amino-7-[2-Deoxy-5-O-[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]-beta-D-Erythro-Pentofuranosyl]-1,7-Dihydro-4H-Pyrrolo[2,3-d]Pyrimidin-4-One
[CAS# 101515-08-6]

Identification

• Name: 2-Amino-7-[2-Deoxy-5-O-[Hydroxy[[Hydroxy(Phosphonooxy)Phosphinyl]Oxy]Phosphinyl]-beta-D-Erythro-Pentofuranosyl]-1,7-Dihydro-4H-Pyrrolo[2,3-d]Pyrimidin-4-One
• Synonyms: [(2R,3S,5R)-5-(2-Amino-4-Oxo-1H-Pyrrolo[3,2-E]Pyrimidin-7-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-5-(2-Amino-4-Oxo-1H-Pyrrolo[3,2-E]Pyrimidin-7-Yl)-3-Hydroxy-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-5-(2-Amino-4-Keto-1H-Pyrrolo[3,2-E]Pyrimidin-7-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₁₁H₁₇N₄O₁₃P₃
• Molecular Weight: 506.20
• CAS Registry Number: 101515-08-6
• SMILES: [C@H]3([N]2C1=C(C(N=C(N1)N)=O)C=C2)C[C@@H]([C@H](O3)CO[P](O[P](O[P](O)(=O)O)(=O)O)(=O)O)O
• InChI: 1S/C11H17N4O13P3/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-8,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)/t6-,7+,8+/m0/s1
• InChIKey: DLLXAZJTLIUPAI-XLPZGREQSA-N

Properties

• Density: 2.484g/cm³ (Cal.)
• Boiling point: 907.104°C at 760 mmHg (Cal.)
• Flash point: 502.398°C (Cal.)