{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2601
• 分子式: C9H13N2O10P
• 平均质量: 340.180681
• 单一同位素质量: 340.03078126
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)n1c(=O)[nH]c(=O)cc1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c(O)cc(=O)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
• InChIKey: UDOBICLZEKUKCV-YHSFNTFWSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: @6-hydroxyuridine-5'-phosphate
• 别名: 6-Hydroxyuridine-5'-Phosphate

登记号

• PubChem SID: 46506460; 160966050
• PubChem CID: 46936519

理论计算性质

JChem

• Acid pKa: 1.2254934
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.9033265
• LogD (pH = 7.4): -6.9903264
• Log P: -2.4028265
• 摩尔折射率: 74.717 cm^3
• 极化性: 26.244917 Å^3
• 极化表面积: 186.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.99
• LOG S: -1.51
• 溶解度: 1.04e+01 g/l

详细说明

DrugBank - DB02890

Drug information: experimental