[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]Oxolan-3-Yl] 5-Dimethylaminonaphthalene-1-Carboxylate
[CAS# 72947-52-5]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]Oxolan-3-Yl] 5-Dimethylaminonaphthalene-1-Carboxylate
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl] 5-Dimethylaminonaphthalene-1-Carboxylate; 5-Dimethylamino-1-Naphthalenecarboxylic Acid [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxyphosphoryl)Oxymethyl]-3-Tetrahydrofuranyl] Ester; 5-Dimethylaminonaphthalene-1-Carboxylic Acid [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₂₃H₂₆N₆O₁₁P₂
• Molecular Weight: 624.44
• CAS Registry Number: 72947-52-5
• SMILES: [C@@H]1(CO[P](O[P](=O)(O)O)(=O)O)[C@H]([C@@H](O)[C@@H](O1)[N]2C=NC3=C2N=CN=C3N)OC(C4=C5C(=CC=C4)C(=CC=C5)N(C)C)=O
• InChI: 1S/C23H26N6O11P2/c1-28(2)15-8-4-5-12-13(15)6-3-7-14(12)23(31)39-19-16(9-37-42(35,36)40-41(32,33)34)38-22(18(19)30)29-11-27-17-20(24)25-10-26-21(17)29/h3-8,10-11,16,18-19,22,30H,9H2,1-2H3,(H,35,36)(H2,24,25,26)(H2,32,33,34)/t16-,18-,19-,22-/m1/s1
• InChIKey: XHKRUEHHIXWATP-WGQQHEPDSA-N

Properties

• Density: 1.848g/cm³ (Cal.)
• Boiling point: 936.176°C at 760 mmHg (Cal.)
• Flash point: 519.981°C (Cal.)