[5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphosphoryl] Hydrogen Phosphate
[CAS# 3123-67-9]

Identification

• Name: [5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphosphoryl] Hydrogen Phosphate
• Synonyms: [5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Phosphoryl] Hydrogen Phosphate; [5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Phosphoryl] Hydrogen Phosphate; [5-(2-Amino-6-Keto-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-(3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl)Oxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₁₆H₂₅N₅O₁₆P₂
• Molecular Weight: 605.34
• CAS Registry Number: 3123-67-9
• SMILES: C1=NC4=C([N]1C2C(C(C(O2)CO[P](=O)(O)O[P](=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O)NC(=NC4=O)N
• InChI: 1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)
• InChIKey: MVMSCBBUIHUTGJ-UHFFFAOYSA-N

Properties

• Density: 2.516g/cm³ (Cal.)
• Boiling point: 1062.922°C at 760 mmHg (Cal.)
• Flash point: 596.634°C (Cal.)