{[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 1774
• 分子式: C6H13O9P
• 平均质量: 260.135781
• 单一同位素质量: 260.02971863
• SMILES: O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@H]1O[C@@H](COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1
• InChIKey: NBSCHQHZLSJFNQ-QYESYBIKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: β-galactose-6-phosphate
• 别名: Alpha-D-Glucose-6-Phosphate; Beta-Galactose-6-Phosphate; Beta-D-Glucose-6-Phosphate

登记号

• PubChem SID: 46504781; 46508057; 46505235; 160965230
• PubChem CID: 46936284

理论计算性质

JChem

• Acid pKa: 1.2229363
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.498048
• LogD (pH = 7.4): -6.5882425
• Log P: -3.0561051
• 摩尔折射率: 46.7963 cm^3
• 极化性: 19.793747 Å^3
• 极化表面积: 156.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.06
• LOG S: -0.92
• 溶解度: 3.14e+01 g/l

详细说明

DrugBank - DB02007

Drug information: experimental

DrugBank - DB02312

Drug information: experimental

DrugBank - DB04122

Drug information: experimental