(4S,5S,6R)-6-methyloxane-2,4,5-triol

• ChemBase编号: 158513
• 分子式: C6H12O4
• 平均质量: 148.15708
• 单一同位素质量: 148.07355886
• SMILES: C[C@@H]1[C@H]([C@H](CC(O1)O)O)O
• Canonical SMILES: OC1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1
• InChIKey: FDWRIIDFYSUTDP-WGDKFINWSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S,6R)-6-methyloxane-2,4,5-triol
• IUPAC传统名: (4S,5S,6R)-6-methyloxane-2,4,5-triol
• 别名: 2,6-Dideoxy-D-ribohexose; D-(+)-Digitoxose

登记号

• CAS号: 527-52-6
• MDL号: MFCD00006621
• Beilstein号: 1721555
• PubChem SID: 162252649
• PubChem CID: 2723626

理论计算性质

• Acid pKa: 12.309899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.98499125
• LogD (pH = 7.4): -0.9849965
• Log P: -0.9849912
• 摩尔折射率: 32.869 cm^3
• 极化性: 13.731559 Å^3
• 极化表面积: 69.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98-100 °C
• 比旋光度: [α]20/D +48±2°, c = 1% in H2O

安全信息

• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C6H12O4

详细说明

Sigma Aldrich - 37040

Biochem/physiol Actions
The natural glycoside digitoxin contains a trisaccharide component made up of digitoxose monosaccharides. A modified monosaccharide digitoxin (with a single digitoxose moiety) was found to have greater anti-proliferative effects on various human non-small cell lung cancer cell lines than intact digitoxin. 1