1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase编号: 178602
• 分子式: C10H14N2O5
• 平均质量: 245.20803263
• 单一同位素质量: 245.08769618
• SMILES: [C@H]1(C[C@@H](O[C@@H]1CO)[15n]1[13c](=O)[15nH]c(=O)c(c1)C)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)[15n]1cc(C)c(=O)[15nH][13c]1=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-/m1/s1/i10+1,11+1,12+1
• InChIKey: IQFYYKKMVGJFEH-DFPNZPNHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil-13C,15N2; Thymine-2-desoxyriboside-13C,15N2; Thymidine-13C,15N2

登记号

• PubChem SID: 164234512
• PubChem CID: 46783075

理论计算性质

• Acid pKa: 9.960277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1190685
• LogD (pH = 7.4): -1.1202337
• 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

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 176-179°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T412003

Constituent of deoxyribonucleic acid.

参考文献

• Levene, L., et al.: J. Bil. Chem. 83, 793 (1929)
• Tollin, et al.: Nature 217, 1148 (1968)