4-Bromo-2,3-Dioxobutyl-Coenzyme A
[CAS# 66686-64-4]

Identification

• Name: 4-Bromo-2,3-Dioxobutyl-Coenzyme A
• Synonyms: [5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[4-[[3-[2-(4-Bromo-2,3-Dioxo-Butyl)Sulfanylethylamino]-3-Oxo-Propyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxo-Butoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate; [5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl [[4-[[3-[2-[(4-Bromo-2,3-Dioxobutyl)Thio]Ethylamino]-3-Oxopropyl]Amino]-3-Hydroxy-2,2-Dimethyl-4-Oxobutoxy]-Hydroxyphosphoryl] Hydrogen Phosphate; [5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[4-[[3-[2-[(4-Bromo-2,3-Diketo-Butyl)Thio]Ethylamino]-3-Keto-Propyl]Amino]-3-Hydroxy-4-Keto-2,2-Dimethyl-Butoxy]-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₅H₃₉BrN₇O₁₈P₃S
• Molecular Weight: 930.50
• CAS Registry Number: 66686-64-4
• SMILES: C1=NC2=C(C(=N1)N)N=C[N]2C3C(O)C(O[P](O)(O)=O)C(O3)CO[P](O[P](OCC(C)(C)C(C(NCCC(NCCSCC(C(CBr)=O)=O)=O)=O)O)(=O)O)(=O)O
• InChI: 1S/C25H39BrN7O18P3S/c1-25(2,20(38)23(39)29-4-3-16(36)28-5-6-55-9-14(35)13(34)7-26)10-48-54(45,46)51-53(43,44)47-8-15-19(50-52(40,41)42)18(37)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,15,18-20,24,37-38H,3-10H2,1-2H3,(H,28,36)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)
• InChIKey: WNHMHBZUJFQDPI-UHFFFAOYSA-N

Properties

• Density: 1.989g/cm³ (Cal.)