[(2R,3S,4R,5S)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 4-(Benzoyl)Benzoate
[CAS# 104960-26-1]

Identification

• Name: [(2R,3S,4R,5S)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 4-(Benzoyl)Benzoate
• Synonyms: [(2R,3S,4R,5S)-5-(4-Amino-2-Oxo-Pyrimidin-1-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 4-(Benzoyl)Benzoate; 4-(Oxo-Phenylmethyl)Benzoic Acid [(2R,3S,4R,5S)-5-(4-Amino-2-Oxo-1-Pyrimidinyl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; 4-(Benzoyl)Benzoic Acid [(2R,3S,4R,5S)-5-(4-Amino-2-Keto-Pyrimidin-1-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₂₃H₂₄N₃O₁₆P₃
• Molecular Weight: 691.37
• CAS Registry Number: 104960-26-1
• SMILES: [C@@H]3(O[C@@H]([C@@H](OC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)[C@H]3O)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)N4C(=O)N=C(N)C=C4
• InChI: 1S/C23H24N3O16P3/c24-17-10-11-26(23(30)25-17)21-19(28)20(16(39-21)12-38-44(34,35)42-45(36,37)41-43(31,32)33)40-22(29)15-8-6-14(7-9-15)18(27)13-4-2-1-3-5-13/h1-11,16,19-21,28H,12H2,(H,34,35)(H,36,37)(H2,24,25,30)(H2,31,32,33)/t16-,19-,20-,21+/m1/s1
• InChIKey: PEJABEOPPRBHPT-OTNPHJDUSA-N

Properties

• Density: 1.9g/cm³ (Cal.)
• Boiling point: 963.378°C at 760 mmHg (Cal.)
• Flash point: 536.431°C (Cal.)