methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-bromo(2,3,4,5,6-13C5)oxane-2-carboxylate

• ChemBase编号: 158966
• 分子式: C13H17BrO9
• 平均质量: 403.12860903
• 单一同位素质量: 402.02572315
• SMILES: [13C@@H]1([13C@@H]([13C@@H]([13C@H](O[13C@H]1[13C](=O)OC)Br)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[13C](=O)[13C@@H]1O[13C@H](Br)[13C@H]([13C@H]([13C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1/i8+1,9+1,10+1,11+1,12+1,13+1
• InChIKey: GWTNLHGTLIBHHZ-JQNMFBIBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-bromo(2,3,4,5,6-^1^3C₅)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-bromo(2,3,4,5,6-^1^3C₅)oxane-2-carboxylate
• 别名: 1-Bromo-1-deoxy-2,3,4-triacetate α-D-Glucopyranuronic-13C6 Acid Methyl Ester; Methyl (Tri-O-acetyl-α-D-glucopyranosyl Bromide)uronate-13C6; Methyl 2,3,4-Tri-O-acetyl-1-bromo-1-deoxy-α-D-glucopyranuranate-13C6; Methyl α-Acetobromo-glucuronate-13C6; Acetobromo-α-D-glucuronic Acid-13C6 Methyl Ester

登记号

• PubChem SID: 162253101
• PubChem CID: 71312758

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38527408
• LogD (pH = 7.4): -0.38527408
• Log P: -0.38527408
• 摩尔折射率: 74.3686 cm^3
• 极化性: 31.050533 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A162002

Antitumor agent.

参考文献

• Honda, T., et al.: J. Med. Chem., 31, 1295 (1988)