[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Naphthalene-1-Carboxylate
[CAS# 76152-01-7]

Identification

• Name: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Naphthalene-1-Carboxylate
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Naphthalene-1-Carboxylate; 1-Naphthalenecarboxylic Acid [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Ester; Naphthalene-1-Carboxylic Acid [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₂₁H₂₂N₅O₁₄P₃
• Molecular Weight: 661.35
• CAS Registry Number: 76152-01-7
• SMILES: [C@@H]1(CO[P](O[P](O[P](=O)(O)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)=O
• InChI: 1S/C21H22N5O14P3/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(38-21(28)13-7-3-5-11-4-1-2-6-12(11)13)14(37-20)8-36-42(32,33)40-43(34,35)39-41(29,30)31/h1-7,9-10,14,16-17,20,27H,8H2,(H,32,33)(H,34,35)(H2,22,23,24)(H2,29,30,31)/t14-,16-,17-,20-/m1/s1
• InChIKey: SDHBQQJZCDASLQ-WVSUBDOOSA-N

Properties

• Density: 2.079g/cm³ (Cal.)
• Boiling point: 1015.833°C at 760 mmHg (Cal.)
• Flash point: 568.155°C (Cal.)