[(2R,3S,5R)-5-[2-Amino-6-(Aziridin-1-Yl)Purin-9-Yl]-3-Hydroxyoxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
[CAS# 130699-78-4]

Identification

• Name: [(2R,3S,5R)-5-[2-Amino-6-(Aziridin-1-Yl)Purin-9-Yl]-3-Hydroxyoxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
• Synonyms: [(2R,3S,5R)-5-[2-Amino-6-(Aziridin-1-Yl)Purin-9-Yl]-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-5-[2-Amino-6-(1-Aziridinyl)-9-Purinyl]-3-Hydroxy-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,5R)-5-(2-Amino-6-Ethylenimino-Purin-9-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₁₂H₁₉N₆O₁₂P₃
• Molecular Weight: 532.24
• CAS Registry Number: 130699-78-4
• SMILES: [C@H]1(O)C[C@@H](O[C@@H]1CO[P](O[P](O[P](O)(=O)O)(=O)O)(=O)O)[N]4C2=C(C(=NC(=N2)N)N3CC3)N=C4
• InChI: 1S/C12H19N6O12P3/c13-12-15-10(17-1-2-17)9-11(16-12)18(5-14-9)8-3-6(19)7(28-8)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h5-8,19H,1-4H2,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1
• InChIKey: KZPYIXYWYDDYGF-XLPZGREQSA-N

Properties

• Density: 2.541g/cm³ (Cal.)
• Boiling point: 986.164°C at 760 mmHg (Cal.)
• Flash point: 550.212°C (Cal.)