{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 126721
• 分子式: C30H42N7O18P3S
• 平均质量: 913.676863
• 单一同位素质量: 913.15198843
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: O=C(NCCSC(=O)/C=C/c1ccc(cc1)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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)
• InChIKey: DMZOKBALNZWDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: Coumaroyl-CoA
• 别名: 4-Coumaroyl-CoA; p-Coumaroyl-CoA; 4-Hydroxycinnamoyl-CoA; Coumaroyl-CoA

登记号

• CAS号: 119785-99-8
• PubChem SID: 162221049
• PubChem CID: 5462161; 5280329
• 维基百科标题: Coumaroyl-CoA

理论计算性质

• Acid pKa: 0.82524794
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -8.238248
• LogD (pH = 7.4): -9.858531
• Log P: -3.6381745
• 摩尔折射率: 204.6051 cm^3
• 极化性: 80.41066 Å^3
• 极化表面积: 383.86 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false