(2,3,4-trihydroxy-3-methylbutoxy)phosphonic acid

• ChemBase编号: 125260
• 分子式: C5H13O7P
• 平均质量: 216.126281
• 单一同位素质量: 216.03988939
• SMILES: CC(CO)(C(COP(=O)(O)O)O)O
• Canonical SMILES: OCC(C(COP(=O)(O)O)O)(O)C
• InChI: InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)
• InChIKey: XMWHRVNVKDKBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3,4-trihydroxy-3-methylbutoxy)phosphonic acid
• IUPAC传统名: 2,3,4-trihydroxy-3-methylbutoxyphosphonic acid
• 别名: 2-C-Methyl-D-erythritol 4-phosphate; 2-C-Methylerythritol 4-phosphate

登记号

• CAS号: 206440-72-4
• PubChem SID: 162219610
• PubChem CID: 443198; 31
• CHEBI ID: 58262
• Chemspider ID: 10246067
• 维基百科标题: 2-C-Methylerythritol_4-phosphate

理论计算性质

• Acid pKa: 1.4850845
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -4.719144
• LogD (pH = 7.4): -5.616525
• Log P: -2.3123384
• 摩尔折射率: 41.9897 cm^3
• 极化性: 17.149603 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true