2-((4-Bromo-2,3-Dioxobutyl)Thio)Adenosine 5'-Monophosphate
[CAS# 99098-32-5]

Identification

• Name: 2-((4-Bromo-2,3-Dioxobutyl)Thio)Adenosine 5'-Monophosphate
• Synonyms: [(2R,3S,4R,5R)-5-[6-Amino-2-(4-Bromo-2,3-Dioxo-Butyl)Sulfanyl-Purin-7-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate; [(2R,3S,4R,5R)-5-[6-Amino-2-[(4-Bromo-2,3-Dioxobutyl)Thio]-7-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl Dihydro
• Molecular Formula: C₁₄H₁₇BrN₅O₉PS
• Molecular Weight: 542.25
• CAS Registry Number: 99098-32-5
• SMILES: [C@H]3([N]2C1=C(N=C(SCC(C(CBr)=O)=O)N=C1N=C2)N)[C@@H]([C@@H]([C@H](O3)CO[P](O)(=O)O)O)O
• InChI: 1S/C14H17BrN5O9PS/c15-1-5(21)6(22)3-31-14-18-11(16)8-12(19-14)17-4-20(8)13-10(24)9(23)7(29-13)2-28-30(25,26)27/h4,7,9-10,13,23-24H,1-3H2,(H2,16,18,19)(H2,25,26,27)/t7-,9-,10-,13-/m1/s1
• InChIKey: JFNRKQUEVPDMBJ-QYVSTXNMSA-N

Properties

• Density: 2.304g/cm³ (Cal.)
• Boiling point: 887.667°C at 760 mmHg (Cal.)
• Flash point: 490.644°C (Cal.)