[(2R,3R,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[Hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Phosphoryl]Oxy-Phosphinic Acid
[CAS# 5750-57-2]

Identification

• Name: [(2R,3R,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[Hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Phosphoryl]Oxy-Phosphinic Acid
• Synonyms: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₁₆H₂₅N₅O₁₆P₂
• Molecular Weight: 605.34
• CAS Registry Number: 5750-57-2
• SMILES: [C@@H]1(O)[C@H](O)[C@H](O[C@H]1[N]2C3=C(N=C2)C(=O)N=C(N3)N)CO[P](O[P](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(O)=O)(O)=O
• 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)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1
• InChIKey: MVMSCBBUIHUTGJ-LRJDVEEWSA-N

Properties

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