[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxyphosphoryl] Hydrogen Phosphate
[CAS# 124830-99-5]

Identification

• Name: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxyphosphoryl] Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[Hydroxy-[1-(2-Nitrophenyl)Ethoxy]Phosphoryl]Oxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₁₈H₂₃N₆O₁₆P₃
• Molecular Weight: 672.33
• CAS Registry Number: 124830-99-5
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](O[P](OC(C2=CC=CC=C2[N+]([O-])=O)C)(=O)O)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=O)N=C(N4)N
• InChI: 1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8?,11-,13-,14-,17-/m1/s1
• InChIKey: NYWDUFBXCCSYMK-JQJVVODZSA-N

Properties

• Density: 2.22g/cm³ (Cal.)
• Boiling point: 1037.129°C at 760 mmHg (Cal.)
• Flash point: 581.035°C (Cal.)