(3S)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

• ChemBase编号: 127707
• 分子式: C27H44N7O20P3S
• 平均质量: 911.659443
• 单一同位素质量: 911.15746773
• SMILES: O=C(O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O=C(NCCSC(=O)CC(CC(=O)O)(O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=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/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
• InChIKey: CABVTRNMFUVUDM-VRHQGPGLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
• IUPAC传统名: HMG-CoA
• 别名: HMG-CoA

登记号

• CAS号: 1553-55-5
• PubChem SID: 162222025
• PubChem CID: 445127
• CHEBI ID: 61659
• Chemspider ID: 392859
• 医学主题词(MeSH): HMG-CoA
• 维基百科标题: HMG-CoA

理论计算性质

• Acid pKa: 0.82503587
• 质子受体: 20
• 质子供体: 11
• LogD (pH = 5.5): -12.4184
• LogD (pH = 7.4): -15.735352
• Log P: -6.4524193
• 摩尔折射率: 193.702 cm^3
• 极化性: 77.39005 Å^3
• 极化表面积: 421.16 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false