{[(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

• ChemBase编号: 2228
• 分子式: C5H11O7P
• 平均质量: 214.110401
• 单一同位素质量: 214.02423932
• SMILES: CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: O[C@@H]([C@@H](C(=O)C)O)COP(=O)(O)O
• InChI: InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1
• InChIKey: AJPADPZSRRUGHI-RFZPGFLSSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
• IUPAC传统名: 1-deoxy-D-xylulose-5-phosphate
• 别名: DOXP; 1-Deoxy-D-xylulose 5-phosphate; 1-Deoxy-D-Xylulose-5-Phosphate

登记号

• CAS号: 190079-18-6
• PubChem SID: 46506007; 160965681
• PubChem CID: 443201
• CHEBI ID: 16493
• Chemspider ID: 391473
• DrugBank ID: DB02496
• KEGG ID: C11437
• 医学主题词(MeSH): 1-deoxy-D-xylulose+5-phosphate
• 维基百科标题: 1-Deoxy-D-xylulose_5-phosphate

理论计算性质

JChem

• Acid pKa: 1.4788376
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.350515
• LogD (pH = 7.4): -5.2525444
• Log P: -1.943015
• 摩尔折射率: 40.77 cm^3
• 极化性: 16.632015 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.93
• LOG S: -0.89
• 溶解度: 2.76e+01 g/l

详细说明

DrugBank - DB02496

Drug information: experimental