sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(2H5)phenylphenyl]amino}oxane-2-carboxylate

• ChemBase编号: 159856
• 分子式: C18H18NNaO6
• 平均质量: 367.32839
• 单一同位素质量: 367.10318158
• SMILES: c1(ccccc1)c1ccc(cc1)N[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Nc2ccc(cc2)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C18H19NO6.Na/c20-13-14(21)16(18(23)24)25-17(15(13)22)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9,13-17,19-22H,(H,23,24);/q;+1/p-1/t13-,14-,15+,16-,17+;/m0./s1
• InChIKey: ZXJUCVIKNNGTAE-LXLGGMPYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(^2H₅)phenylphenyl]amino}oxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-(^2H₅)phenylphenyl]amino}oxane-2-carboxylate
• 别名: 1-([1,1'-Biphenyl-d5]-4-ylamino)-1-deoxy-β-D-glucopyranuronic Acid Sodium Salt; 4-Aminobiphenyl-d5 β-D-Glucuronide Sodium Salt

登记号

• PubChem SID: 162253991
• PubChem CID: 71313163

理论计算性质

• 质子供体: 4
• LogD (pH = 5.5): -0.75164765
• LogD (pH = 7.4): -2.2853954
• Log P: 0.99956167
• 摩尔折射率: 99.7546 cm^3
• 极化性: 35.714832 Å^3
• 极化表面积: 122.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7492647
• 质子受体: 7

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Beige Solid
• 熔点: >226°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - A601792

A labelled metabolite of 4-Aminobiphenyl (4-ABP).

参考文献

• Green, M., et al.: Cancer Res., 47, 2028 (1987)
• Dannenberg, A., et al.: J. Biol. Chem., 264, 238 (1987)
• Catania, V., et al.: Biochem. Pharmacol., 50, 509 (1987)
• Ghosheh, O., et al.: Drug Metab. Dispos., 30, 1478 (1987)