(4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}phenyl)arsonous acid

• ChemBase编号: 162103
• 分子式: C16H22AsN3O4S
• 平均质量: 427.35018
• 单一同位素质量: 427.0546982
• SMILES: c1cc(ccc1[As](O)O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
• Canonical SMILES: O[As](c1ccc(cc1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)O
• InChI: InChI=1S/C16H22AsN3O4S/c21-14(18-11-7-5-10(6-8-11)17(23)24)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15/h5-8,12-13,15,23-24H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
• InChIKey: KIGNHFTUMFFUSZ-YDHLFZDLSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}phenyl)arsonous acid
• IUPAC传统名: 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}phenylarsonous acid
• 别名: As-[4-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]phenyl]arsinic Acid; N-Biotinyl p-Aminophenyl Arsinic Acid

登记号

• CAS号: 212391-23-6
• PubChem SID: 162256238
• PubChem CID: 71313998

理论计算性质

• Acid pKa: 9.501826
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 0.56915694
• LogD (pH = 7.4): 0.56579703
• Log P: 0.5692
• 摩尔折射率: 92.8737 cm^3
• 极化性: 39.14811 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 7
• 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: 231-235°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B394970

The arsenic-biotin conjugate combines the characteristic of biotin and an arsenic reagent and therefore is bifunctional for thiols and avidin (or streptavidin). This conjugate has been used in the study of Torpedo nicotinic receptors and recently, for the

参考文献

• Shi, W., et al.: J. Biol. Chem., 271, 9291 (1996)
• Miller, W., et al.: Cancer Res., 62, 3893 (1996)