[(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 2-Aminobenzoate
[CAS# 130996-25-7]

Identification

• Name: [(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 2-Aminobenzoate
• Synonyms: [(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 2-Aminobenzoate; 2-Aminobenzoic Acid [(2R,3S,5R)-5-(6-Amino-9-Purinyl)-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; 2-Aminobenzoic Acid [(2R,3S,5R)-5-(6-Aminopurin-9-Yl)-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₁₇H₂₁N₆O₁₃P₃
• Molecular Weight: 610.31
• CAS Registry Number: 130996-25-7
• SMILES: [C@H]2(O[C@@H]([C@@H](OC(=O)C1=CC=CC=C1N)C2)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1
• InChIKey: FIWKNPONGIOEHC-YNEHKIRRSA-N

Properties

• Density: 2.164g/cm³ (Cal.)
• Boiling point: 945.036°C at 760 mmHg (Cal.)
• Flash point: 525.339°C (Cal.)