(2R)-3-[(2-{3-[(2S)-3-[({[({[(2S,3R,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]-2-methyl-3-oxopropanoic acid

• ChemBase编号: 3672
• 分子式: C25H40N7O19P3S
• 平均质量: 867.606883
• 单一同位素质量: 867.13125299
• SMILES: C[C@H](C(=O)O)C(=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: O=C(NCCSC(=O)[C@@H](C(=O)O)C)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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16-,17+,18-,22-/m1/s1
• InChIKey: MZFOKIKEPGUZEN-MVQIFZLOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-[(2-{3-[(2S)-3-[({[({[(2S,3R,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]-2-methyl-3-oxopropanoic acid
• IUPAC传统名: @methylmalonyl-coenzyme A
• 别名: Methylmalonyl-Coenzyme A

登记号

• PubChem SID: 160967110; 46507986
• PubChem CID: 46936873

理论计算性质

JChem

• 摩尔折射率: 183.1266 cm^3
• 极化性: 73.07767 Å^3
• 极化表面积: 400.93 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false
• Acid pKa: 0.81325567
• 质子受体: 19
• 质子供体: 10
• LogD (pH = 5.5): -11.613458
• LogD (pH = 7.4): -14.877151
• Log P: -6.544467

ALOGPS 2.1

• 溶解度: 3.57e+00 g/l
• Log P: -0.6
• LOG S: -2.39

详细说明

DrugBank - DB04045

Drug information: experimental