[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-N-(2-Hydroxyethyl)-N-Methylphosphonamidic Acid
[CAS# 76644-51-4]

Identification

• Name: [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-N-(2-Hydroxyethyl)-N-Methylphosphonamidic Acid
• Synonyms: [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-N-(2-Hydroxyethyl)-N-Methyl-Phosphonamidic Acid; [[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-N-(2-Hydroxyethyl)-N-Methylphosphonamidic Acid; [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-N-(2-Hydroxyethyl)-N-Methyl-Phosphonamidic Acid
• Molecular Formula: C₁₃H₂₃N₆O₁₃P₃
• Molecular Weight: 564.28
• CAS Registry Number: 76644-51-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](=O)(O)N(CCO)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C13H23N6O13P3/c1-18(2-3-20)33(23,24)31-35(27,28)32-34(25,26)29-4-7-9(21)10(22)13(30-7)19-6-17-8-11(14)15-5-16-12(8)19/h5-7,9-10,13,20-22H,2-4H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
• InChIKey: ZPOMPYXEAWJHTM-QYVSTXNMSA-N

Properties

• Density: 2.253g/cm³ (Cal.)
• Boiling point: 923.394°C at 760 mmHg (Cal.)
• Flash point: 512.25°C (Cal.)