[(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 2-Methylaminobenzoate
[CAS# 130799-34-7]

Identification

• Name: [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] 2-Methylaminobenzoate
• Synonyms: [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 2-Methylaminobenzoate; 2-Methylaminobenzoic Acid [(2R,3R,4R,5R)-2-(6-Amino-9-Purinyl)-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; 2-Methylaminobenzoic Acid [(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-Hydroxy-5-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₁₈H₂₃N₆O₁₄P₃
• Molecular Weight: 640.33
• CAS Registry Number: 130799-34-7
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1OC(=O)C2=CC=CC=C2NC)CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-13(25)11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
• InChIKey: OTIXVXNMFVNGEF-LSCFUAHRSA-N

Properties

• Density: 2.118g/cm³ (Cal.)
• Boiling point: 986.947°C at 760 mmHg (Cal.)
• Flash point: 550.686°C (Cal.)