8-((4-Bromo-2,3-dioxobutyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
[CAS# 124357-34-2]

Identification

• Name: 8-((4-Bromo-2,3-dioxobutyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
• Synonyms: 1-[6-Amino-9-[(1S,6R,8R,9R)-3,9-Dihydroxy-3-Oxo-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-8-Yl]Purin-8-Yl]Sulfanyl-4-Bromo-Butane-2,3-Dione; 1-[[6-Amino-9-[(1S,6R,8R,9R)-3,9-Dihydroxy-3-Oxo-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-8-Yl]-8-Purinyl]Thio]-4-Bromobutane-2,3-Dione; 1-[[6-Amino-9-[(1S,6R,8R,9R)-3,9-Dihydroxy-3-Keto-2,4,7-Trioxa-3$L^{5}-Phosphabicyclo[4.3.0]Nonan-8-Yl]Purin-8-Yl]Thio]-4-Bromo-Butane-2,3-Dione
• Molecular Formula: C₁₄H₁₅BrN₅O₈PS
• Molecular Weight: 524.24
• CAS Registry Number: 124357-34-2
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]1O[P](OC2)(=O)O)[N]4C3=C(C(=NC=N3)N)N=C4SCC(=O)C(=O)CBr)O
• InChI: 1S/C14H15BrN5O8PS/c15-1-5(21)6(22)3-30-14-19-8-11(16)17-4-18-12(8)20(14)13-9(23)10-7(27-13)2-26-29(24,25)28-10/h4,7,9-10,13,23H,1-3H2,(H,24,25)(H2,16,17,18)/t7-,9-,10-,13-/m1/s1
• InChIKey: JGDFZHBKKZIZEX-QYVSTXNMSA-N

Properties

• Density: 2.395g/cm³ (Cal.)
• Boiling point: 778.071°C at 760 mmHg (Cal.)
• Flash point: 424.362°C (Cal.)