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

• ChemBase编号: 796715
• 分子式: C10H14N2O5
• 平均质量: 242.22856
• 单一同位素质量: 242.09027156
• SMILES: c1(c(=O)[nH]c(=O)n(c1)[C@@H]1O[C@@H]([C@H](C1)O)CO)C
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
• InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: thymidine
• 别名: 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-5-MethylpyriMidine-2,4(1H,3H)-dione

登记号

• CAS号: 50-89-5

理论计算性质

• Acid pKa: 8.960321
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1192024
• LogD (pH = 7.4): -1.1307083
• Log P: -1.1190536
• 摩尔折射率: 55.412 cm^3
• 极化性: 22.001661 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

分子性质

产品相关信息

• 纯度: 97%