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

• ChemBase编号: 1599
• 分子式: C21H36N7O16P3
• 平均质量: 735.469123
• 单一同位素质量: 735.143138
• SMILES: CCNC(=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: CCNC(=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/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16+,20+/m0/s1
• InChIKey: ILWZMFJBPIYQKW-KOESHRMJSA-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-(ethylcarbamoyl)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: @desulfo-coenzyme A
• 别名: Desulfo-Coenzyme A

登记号

• CAS号: 5863-40-1
• PubChem SID: 46504990; 160965056
• PubChem CID: 46936231

理论计算性质

JChem

• Acid pKa: 0.8136794
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -10.388683
• LogD (pH = 7.4): -12.032702
• Log P: -6.8643703
• 摩尔折射率: 155.0139 cm^3
• 极化性: 61.86386 Å^3
• 极化表面积: 346.56 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.63
• LOG S: -2.2
• 溶解度: 4.61e+00 g/l

详细说明

DrugBank - DB01829

Drug information: experimental