[5-(2,4-dihydroxy-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentyl]phosphonic acid

• ChemBase编号: 3876
• 分子式: C14H26N3O9P
• 平均质量: 411.344701
• 单一同位素质量: 411.14066606
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)CNc1nc(O)nc(O)c1CCCCCP(=O)(O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](CNc1nc(O)nc(c1CCCCCP(=O)(O)O)O)O)O)O
• InChI: InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11+/m0/s1
• InChIKey: BMATWAHJJFXMFA-HBNTYKKESA-N

名称和登记号

名称

• IUPAC标准名: [5-(2,4-dihydroxy-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentyl]phosphonic acid
• IUPAC传统名: 5-(2,4-dihydroxy-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentylphosphonic acid
• 别名: 5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid

登记号

• PubChem SID: 46506658; 160967312
• PubChem CID: 46936937

理论计算性质

JChem

• Acid pKa: 1.8142208
• 质子受体: 12
• 质子供体: 9
• LogD (pH = 5.5): -3.8906279
• LogD (pH = 7.4): -3.959276
• Log P: -1.6016134
• 摩尔折射率: 96.0451 cm^3
• 极化性: 36.33095 Å^3
• 极化表面积: 216.72 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.85
• LOG S: -2.12
• 溶解度: 3.14e+00 g/l

详细说明

DrugBank - DB04266

Drug information: experimental