(2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 153824
• 分子式: C13H13BrClNO5
• 平均质量: 378.60302
• 单一同位素质量: 376.9665622
• SMILES: c1cc(c(c2c1[nH]cc2O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)Br
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Oc1c[nH]c2c1c(Cl)c(cc2)Br
• InChI: InChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)7(3-16-6)20-13-12(19)11(18)8(4-17)21-13/h1-3,8,11-13,16-19H,4H2/t8-,11-,12-,13-/m1/s1
• InChIKey: RYLVNYDICPAOQR-HUXSOILUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: X β-D-ribofuranoside; X-riboside; 5-Bromo-4-chloro-3-indolyl β-D-ribofuranoside

登记号

• CAS号: 518033-33-5
• MDL号: MFCD06796946
• PubChem SID: 162247963
• PubChem CID: 10134282

理论计算性质

• Acid pKa: 12.264376
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.5035065
• LogD (pH = 7.4): 1.5035007
• Log P: 1.5035067
• 摩尔折射率: 77.7349 cm^3
• 极化性: 32.13556 Å^3
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D -102.0±3.0°, c = 1 in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C13H13BrClNO5

详细说明

Sigma Aldrich - 44687

Application
Evaluation of novel beta-ribosidase substrates for the differentiation of Gram-negative bacteria1
Legal Information
Supplied by Glycosynth Limited, U.S. Patent No. 7,323,488, European Patent Nos. 1436411 and 1438424, for use only in internal research conducted by the purchaser. No rights under the aforementioned patents are conveyed which permit the resale, transfer, or use for purposes other than research. Rights under the aforementioned patents, for purposes other than internal research, may be obtained by contacting Glycosynth Limited.