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

• ChemBase编号: 2890
• 分子式: C31H54N7O18P3S
• 平均质量: 937.782843
• 单一同位素质量: 937.24588881
• SMILES: CCCCCCC[C@H](O)CC(=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: CCCCCCC[C@@H](CC(=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)O
• InChI: InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1
• InChIKey: HIVSMYZAMUNFKZ-XFYLRIHESA-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-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @3r-hydroxydecanoyl-coa
• 别名: 3r-Hydroxydecanoyl-Coa

登记号

• PubChem SID: 46504729; 160966337
• PubChem CID: 46936602

理论计算性质

JChem

• Acid pKa: 0.8136794
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -7.917818
• LogD (pH = 7.4): -9.561838
• Log P: -4.3935056
• 摩尔折射率: 210.5574 cm^3
• 极化性: 83.88268 Å^3
• 极化表面积: 383.86 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.31
• LOG S: -2.46
• 溶解度: 3.25e+00 g/l

详细说明

DrugBank - DB03192

Drug information: experimental