{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

• ChemBase编号: 2804
• 分子式: C5H11O8P
• 平均质量: 230.109801
• 单一同位素质量: 230.01915394
• SMILES: P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)(O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
• InChIKey: YXJDFQJKERBOBM-TXICZTDVSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
• IUPAC传统名: ribose 1-phosphate
• 别名: Ribose-1-Phosphate

登记号

• PubChem SID: 46508297; 160966252
• PubChem CID: 439236

理论计算性质

JChem

• Acid pKa: 1.155376
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.873116
• LogD (pH = 7.4): -5.984086
• Log P: -2.4257703
• 摩尔折射率: 40.8338 cm^3
• 极化性: 17.28243 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -0.82
• 溶解度: 3.52e+01 g/l

详细说明

DrugBank - DB03101

Drug information: experimental