[(2S,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[[(2R,3R,4S,6S)-3,4-Dihydroxy-6-Methyl-5-Oxo-Oxan-2-Yl]Oxy-Hydroxy-Phosphoryl]Oxy-Phosphinic Acid
[CAS# 18186-48-6]

Identification

• Name: [(2S,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-[[(2R,3R,4S,6S)-3,4-Dihydroxy-6-Methyl-5-Oxo-Oxan-2-Yl]Oxy-Hydroxy-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 [[(2R,3S,4R,6R)-3,4-Dihydroxy-6-Methyl-5-Oxo-Tetrahydropyran-2-Yl]Oxy-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[(2R,3S,4R,6R)-3,4-Dihydroxy-6-Methyl-5-Oxo-2-Tetrahydropyranyl]Oxy-Hydroxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,6R)-3,4-Dihydroxy-5-Keto-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₁₆H₂₃N₅O₁₅P₂
• Molecular Weight: 587.33
• CAS Registry Number: 18186-48-6
• SMILES: [C@@H]1(O)[C@@H]([C@H](O[C@H]1[N]3C2=C(C(N=C(N2)N)=O)N=C3)CO[P](O[P](O[C@@H]4[C@H]([C@H](C([C@H](O4)C)=O)O)O)(=O)O)(=O)O)O
• InChI: 1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1
• InChIKey: PNHLMHWWFOPQLK-BKUUWRAGSA-N

Properties

• Density: 2.422g/cm³ (Cal.)
• Boiling point: 1026.526°C at 760 mmHg (Cal.)
• Flash point: 574.622°C (Cal.)