{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 2877
• 分子式: C32H44N7O20P3S
• 平均质量: 971.712943
• 单一同位素质量: 971.15746773
• SMILES: COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@H](O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3OP(=O)(O)O)n3cnc4c(N)ncnc34)C2(C)C)cc(OC)c1O
• Canonical SMILES: COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@@H](C2(C)C)O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@H]([C@@H]2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)cc(c1O)OC
• InChI: InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1
• InChIKey: HJGDVDUGXUSOGA-YMVOPXNESA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @sinapoyl coenzyme A
• 别名: Sinapoyl Coenzyme A

登记号

• PubChem SID: 160966324; 46505189
• PubChem CID: 5289388

理论计算性质

JChem

• Acid pKa: 0.8113627
• 质子受体: 20
• 质子供体: 10
• LogD (pH = 5.5): -8.576083
• LogD (pH = 7.4): -10.211089
• Log P: -5.0513153
• 摩尔折射率: 215.1974 cm^3
• 极化性: 84.84645 Å^3
• 极化表面积: 402.32 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.43
• LOG S: -2.51
• 溶解度: 3.03e+00 g/l

详细说明

DrugBank - DB03179

Drug information: experimental