{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(butanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 126299
• 分子式: C25H42N7O17P3S
• 平均质量: 837.623963
• 单一同位素质量: 837.15707381
• SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n1cnc2c(N)ncnc12
• Canonical SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
• InChIKey: CRFNGMNYKDXRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(butanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: Butyryl-CoA
• 别名: Butyryl-CoA

登记号

• CAS号: 2140-48-9
• PubChem SID: 162220638
• PubChem CID: 265
• CHEBI ID: 15517
• Chemspider ID: 260
• KEGG ID: C00136
• 医学主题词(MeSH): butyryl-coenzyme+A
• 维基百科标题: Butyryl-CoA

理论计算性质

• Acid pKa: 0.82524794
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): -9.382292
• LogD (pH = 7.4): -10.998582
• Log P: -4.78227
• 摩尔折射率: 181.4359 cm^3
• 极化性: 72.33715 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false