{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 2621
• 分子式: C29H50N7O17P3S
• 平均质量: 893.730283
• 单一同位素质量: 893.21967407
• SMILES: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
• Canonical SMILES: CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22+,23-,24+,28+/m0/s1
• InChIKey: KQMZYOXOBSXMII-OSFHJVGRSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @octanoyl-coenzyme A
• 别名: Octanoyl-Coenzyme A

登记号

• PubChem SID: 46508781; 160966070
• PubChem CID: 46936526

理论计算性质

JChem

• Acid pKa: 0.8136794
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): -7.576144
• LogD (pH = 7.4): -9.220164
• Log P: -4.0518317
• 摩尔折射率: 199.8399 cm^3
• 极化性: 79.56154 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.45
• LOG S: -2.41
• 溶解度: 3.47e+00 g/l

详细说明

DrugBank - DB02910

Drug information: experimental