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

• ChemBase编号: 169115
• 分子式: C11H15FN2O5
• 平均质量: 274.2456032
• 单一同位素质量: 274.09649981
• SMILES: [C@H]1(C[C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)CCF)O
• Canonical SMILES: FCCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H15FN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8-,9-/m1/s1
• InChIKey: QURQCEKLDQAQFI-IWSPIJDZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoroethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-fluoroethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 2'-Deoxy-5-(2-fluoroethyl)uridine; 5-(2-Fluoroethyl)-2'-deoxyuridine

登记号

• CAS号: 108008-61-3
• PubChem SID: 162263247
• PubChem CID: 71316819

理论计算性质

• Acid pKa: 9.397661
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2201262
• LogD (pH = 7.4): -1.2243665
• Log P: -1.2200718
• 摩尔折射率: 60.2496 cm^3
• 极化性: 23.66532 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F591565

A deoxyuridine derivative as radiotracer for monitoring cancer gene therapy with PET.

参考文献

• Griengl, H., et al.: J. Med. Chem., 30, 1199 (1987)
• Devries, E., et al.: Curr. Pharm. Design, 8, 1435 (1987)