6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate
[CAS# 90269-32-2]

Identification

• Name: 6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate
• Synonyms: [(2R,3S,4R,5R)-5-[6-(4-Bromo-2,3-Dioxo-Butyl)Sulfanylpurin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-[(4-Bromo-2,3-Dioxobutyl)Thio]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl Phosphono Hydrog
• Molecular Formula: C₁₄H₁₇BrN₄O₁₂P₂S
• Molecular Weight: 607.22
• CAS Registry Number: 90269-32-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](=O)(O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)SCC(=O)C(=O)CBr
• InChI: 1S/C14H17BrN4O12P2S/c15-1-6(20)7(21)3-34-13-9-12(16-4-17-13)19(5-18-9)14-11(23)10(22)8(30-14)2-29-33(27,28)31-32(24,25)26/h4-5,8,10-11,14,22-23H,1-3H2,(H,27,28)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1
• InChIKey: AJYQMCHCOGIXMR-IDTAVKCVSA-N

Properties

• Density: 2.336g/cm³ (Cal.)
• Boiling point: 880.246°C at 760 mmHg (Cal.)
• Flash point: 486.155°C (Cal.)