{[(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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 1937
• 分子式: C35H62N7O17P3S
• 平均质量: 977.889763
• 单一同位素质量: 977.31357445
• SMILES: CCCCCCCCCCCCCC(=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: CCCCCCCCCCCCCC(=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/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28+,29-,30+,34+/m0/s1
• InChIKey: DUAFKXOFBZQTQE-IXZVNPRYSA-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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @myristoyl-coa
• 别名: Myristoyl-Coa

登记号

• CAS号: 3130-72-1
• PubChem SID: 46507714; 160965392
• PubChem CID: 46936319

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): -4.908732
• LogD (pH = 7.4): -6.552752
• Log P: -1.3844197
• 摩尔折射率: 227.4459 cm^3
• 极化性: 90.43605 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.84
• LOG S: -2.65
• 溶解度: 2.21e+00 g/l

详细说明

DrugBank - DB02180

Drug information: experimental