[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Phosphono Hydrogen Phosphate
[CAS# 38918-96-6]

Identification

• Name: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]Oxolan-3-Yl] Phosphono Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Phosphono Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxyphosphoryl)Oxyphosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Phosphono Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(2-Amino-6-Keto-3H-Purin-9-Yl)-4-Hydroxy-2-[[Hydroxy-(Hydroxy-Phosphonooxy-Phosphoryl)Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Phosphono Hydrogen Phosphate
• Molecular Formula: C₁₀H₁₈N₅O₂₀P₅
• Molecular Weight: 683.14
• CAS Registry Number: 38918-96-6
• SMILES: [C@H]1(O[P](O[P](O)(O)=O)(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO[P](O[P](O[P](O)(O)=O)(O)=O)(O)=O)[N]2C3=C(N=C2)C(=O)N=C(N3)N
• InChI: 1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: KCPMACXZAITQAX-UUOKFMHZSA-N

Properties

• Density: 2.942g/cm³ (Cal.)
• Boiling point: 1192.677°C at 760 mmHg (Cal.)
• Flash point: 675.107°C (Cal.)