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

• ChemBase编号: 133866
• 分子式: C25H42LiN7O18P3S
• 平均质量: 860.564363
• 单一同位素质量: 860.16799298
• SMILES: [Li].CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O)O
• Canonical SMILES: CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O.[Li]
• InChI: InChI=1S/C25H42N7O18P3S.Li/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
• InChIKey: HWNYNXALHOUFMU-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-hydroxybutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid lithium
• IUPAC传统名: 3-hydroxybutyryl-coenzyme A lithium
• 别名: DL-3- hydroxybutyryl Coenzyme A lithium salt; DL-β-Hydroxybutyryl coenzyme A lithium salt

登记号

• CAS号: 103404-51-9
• MDL号: MFCD00079336
• PubChem SID: 24895396; 162228143
• PubChem CID: 6419756

理论计算性质

• Acid pKa: 0.8207477
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -10.691039
• LogD (pH = 7.4): -12.307346
• Log P: -6.0884047
• 摩尔折射率: 183.0284 cm^3
• 极化性: 73.04938 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