1-Bromo-4-((9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl)thio)-2,3-butanedione
[CAS# 90269-31-1]

Identification

• Name: 1-Bromo-4-((9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl)thio)-2,3-butanedione
• Synonyms: [(2R,3S,4R,5S)-5-[6-(4-Bromo-2,3-Dioxo-Butyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5S)-5-[6-[(4-Bromo-2,3-Dioxobutyl)Thio]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl Dihydrogen Phosphate; [(2
• Molecular Formula: C₁₄H₁₆BrN₄O₉PS
• Molecular Weight: 527.24
• CAS Registry Number: 90269-31-1
• SMILES: [C@@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](=O)(O)O)[N]2C3=C(N=C2)C(=NC=N3)SCC(=O)C(=O)CBr
• InChI: 1S/C14H16BrN4O9PS/c15-1-6(20)7(21)3-30-13-9-12(16-4-17-13)19(5-18-9)14-11(23)10(22)8(28-14)2-27-29(24,25)26/h4-5,8,10-11,14,22-23H,1-3H2,(H2,24,25,26)/t8-,10-,11-,14+/m1/s1
• InChIKey: LNZMNGVFZNPYKL-PYUPQCDSSA-N

Properties

• Density: 2.209g/cm³ (Cal.)
• Boiling point: 802.554°C at 760 mmHg (Cal.)
• Flash point: 439.169°C (Cal.)