{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-[(2-{[2-(dodecanoylsulfanyl)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: 2960
• 分子式: C33H58N7O17P3S
• 平均质量: 949.836603
• 单一同位素质量: 949.28227432
• SMILES: CCCCCCCCCCCC(=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: CCCCCCCCCCCC(=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/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26+,27-,28+,32+/m0/s1
• InChIKey: YMCXGHLSVALICC-ZEAOYFJMSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-[(2-{[2-(dodecanoylsulfanyl)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: @dodecyl-coa
• 别名: Dodecyl-Coa

登记号

• PubChem SID: 160966407; 46507209
• PubChem CID: 46936623

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): -5.7978697
• LogD (pH = 7.4): -7.44189
• Log P: -2.273557
• 摩尔折射率: 218.2439 cm^3
• 极化性: 86.8068 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.35
• LOG S: -2.56
• 溶解度: 2.59e+00 g/l

详细说明

DrugBank - DB03264

Drug information: experimental