(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol

• ChemBase编号: 133984
• 分子式: C13H15NO6S
• 平均质量: 313.3263
• 单一同位素质量: 313.06200821
• SMILES: c1cc(ccc1N=C=S)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)N=C=S)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: RWANFUZQWINQBY-UJPOAAIJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
• 别名: Isothiocyanatophenyl β-D-glucopyranoside; β-D-Glucopyranosylphenyl isothiocyanate; β-D-Glucopyranosylphenyl 4-Isothiocyanate; 4-Isothiocyanatophenyl β-D-Glucopyranoside

登记号

• CAS号: 20581-41-3
• MDL号: MFCD00070373
• PubChem SID: 162228261; 24895271
• PubChem CID: 71307137

理论计算性质

• Acid pKa: 12.200142
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.42343524
• LogD (pH = 7.4): 0.4234307
• Log P: 0.42343763
• 摩尔折射率: 77.2462 cm^3
• 极化性: 30.287663 Å^3
• 极化表面积: 111.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; 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: 2-8°C

产品相关信息

• 适用性: suitable for preparation of neoglycoproteins

详细说明

Toronto Research Chemicals - I905120

A useful substrate for the preparation of neoglycoproteins.

参考文献

• Monsigny, M., et al.: Biol. Cell, 51, 187 (1984)