1-[(2S,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 2968
• 分子式: C9H12N2O4
• 平均质量: 212.20258
• 单一同位素质量: 212.07970687
• SMILES: C[C@H]1O[C@@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: O[C@H]1C[C@H](O[C@@H]1C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8+/m1/s1
• InChIKey: FDCFKLBIAIKUKB-CHKWXVPMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: @2'-5'dideoxyuridine
• 别名: 2'-5'dideoxyuridine

登记号

• PubChem SID: 46507731; 160966415
• PubChem CID: 46936626

理论计算性质

JChem

• Acid pKa: 9.705743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46772084
• LogD (pH = 7.4): -0.46981236
• Log P: -0.4676941
• 摩尔折射率: 49.5112 cm^3
• 极化性: 19.492252 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.92
• LOG S: -0.36
• 溶解度: 9.36e+01 g/l

详细说明

DrugBank - DB03274

Drug information: experimental