[(2R,3S,4R,5R)-5-[6-Amino-8-(4-Bromo-2,3-Dioxobutyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
[CAS# 115678-79-0]

Identification

• Name: [(2R,3S,4R,5R)-5-[6-Amino-8-(4-Bromo-2,3-Dioxobutyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate
• Synonyms: [(2R,3S,4R,5R)-5-[6-Amino-8-(4-Bromo-2,3-Dioxo-Butyl)Sulfanyl-Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-Amino-8-[(4-Bromo-2,3-Dioxobutyl)Thio]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl (Hydroxy-Phosphonooxyphosphoryl) Hydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-Amino-8-[(4-Bromo-2,3-Diketo-Butyl)Thio]Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate
• Molecular Formula: C₁₄H₁₉BrN₅O₁₅P₃S
• Molecular Weight: 702.21
• CAS Registry Number: 115678-79-0
• SMILES: [C@@H]1(CO[P](O[P](O[P](=O)(O)O)(=O)O)(=O)O)[C@@H](O)[C@@H](O)[C@@H](O1)[N]2C(=NC3=C2N=CN=C3N)SCC(C(CBr)=O)=O
• InChI: 1S/C14H19BrN5O15P3S/c15-1-5(21)6(22)3-39-14-19-8-11(16)17-4-18-12(8)20(14)13-10(24)9(23)7(33-13)2-32-37(28,29)35-38(30,31)34-36(25,26)27/h4,7,9-10,13,23-24H,1-3H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t7-,9-,10-,13-/m1/s1
• InChIKey: HHFKDJBMNLUGCH-QYVSTXNMSA-N

Properties

• Density: 2.526g/cm³ (Cal.)
• Boiling point: 999.902°C at 760 mmHg (Cal.)
• Flash point: 558.521°C (Cal.)