5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl](3,3,4,4-2H4)pentanoic acid

• ChemBase编号: 162059
• 分子式: C10H16N2O3S
• 平均质量: 244.31064
• 单一同位素质量: 244.08816338
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
• InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl](3,3,4,4-^2H₄)pentanoic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl](3,3,4,4-^2H₄)pentanoic acid
• 别名: rel-(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic Acid-d4; rac Vitamin B7-d4; Coenzyme R-d4; Factor S-d4; Lutavit H2-d4; Meribin-d4; NSC 63865-d4; Rovimix H2-d4; rac Biotin-d4

登记号

• PubChem SID: 162256194
• PubChem CID: 46780807

理论计算性质

• Acid pKa: 4.4043164
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8081781
• LogD (pH = 7.4): -2.5652478
• Log P: 0.31942365
• 摩尔折射率: 60.0509 cm^3
• 极化性: 23.70668 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 229-230°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B389042

Growth factor present in minute amounts in every living cell. Plays an indispensable role in numerous naturally occurring carboxylation reactions. Occurs mainly bound to proteins or polypeptides. The richest sources are liver, kidney, pancreas, yeast, and

参考文献

• du Vigneaud, et al.: J. Biol. Chem., 146, 475 (1942)
• Traub, et al.: Nature, 178, 649 (1942)
• Siegel, H., et al.: Experienta, 37, 789 (1942)
• Vesely, D.L., Science, 216, 1329 (1942)
• Hugues, M., et al.: Biochemistry, 31, 12 (1942)