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

• ChemBase编号: 287117
• 分子式: C10H11F3N2O5
• 平均质量: 296.1999496
• 单一同位素质量: 296.06200612
• SMILES: C(C1OC(n2cc(c(=O)[nH]c2=O)C(F)(F)F)CC1O)O
• Canonical SMILES: OCC1OC(CC1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)
• InChIKey: VSQQQLOSPVPRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: trifluridine
• 别名: 5-Trifluorothymidine

登记号

• CAS号: 70-00-8
• MDL号: MFCD00006534
• PubChem SID: 180672648
• PubChem CID: 253083

理论计算性质

• Acid pKa: 7.598577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.75803435
• LogD (pH = 7.4): -0.9644963
• Log P: -0.7546265
• 摩尔折射率: 56.3445 cm^3
• 极化性: 21.74243 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%