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

• ChemBase编号: 97009
• 分子式: C9H11FN2O5
• 平均质量: 246.1924432
• 单一同位素质量: 246.06519968
• SMILES: n1([C@H]2O[C@@H](CO)[C@@H](C2)O)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1
• InChIKey: ODKNJVUHOIMIIZ-VQVTYTSYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-fluoro-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 5-FDU; 5-Fluoro-2'-deoxyuridine 98%

登记号

• CAS号: 50-91-9
• MDL号: MFCD00006530
• PubChem SID: 162083639
• PubChem CID: 667486

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3179972
• LogD (pH = 7.4): -1.4962441
• Log P: -1.3151612
• 摩尔折射率: 51.2578 cm^3
• 极化性: 20.081879 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.678643

分子性质

理化性质

• 熔点: 148-150°C

安全信息

• 保存注意事项: Toxic