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

• ChemBase编号: 166036
• 分子式: C9H12N2O5
• 平均质量: 231.18145263
• 单一同位素质量: 231.07204612
• SMILES: [15nH]1[13c](=O)[15n](ccc1=O)[C@H]1C[C@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)[15n]1ccc(=O)[15nH][13c]1=O
• InChI: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6-,8-/m1/s1/i9+1,10+1,11+1
• InChIKey: MXHRCPNRJAMMIM-BRNXEOTRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-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](2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• 别名: 2’-Deoxy-uridine-2-13C-1,3-15N2; 2'-Desoxyuridine-13C,15N2; 1-(2-Deoxy-β-D-erythro-pentofuranosyl)uracil-13C,15N2; Deoxyribose Uracil-13C,15N2; NSC 23615-13C,15N2; 2'-Deoxyuridine-13C,15N2

登记号

• CAS号: 369656-76-8
• PubChem SID: 162260169
• PubChem CID: 71315522

理论计算性质

• Acid pKa: 9.7057295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5146308
• LogD (pH = 7.4): -1.5167224
• Log P: -1.5146041
• 摩尔折射率: 51.0549 cm^3
• 极化性: 20.191685 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: Pale Yellow Solid
• 熔点: 159-163°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D288012

An uridine labelled derivative as therapeutic agent for treating allergy, cancer, infection and autoimmune disease.

参考文献

• Fu, M., et al.: J. Biol. Chem., 271, 9982 (1996)
• Thornalley, P., et al.: Biochem. J., et al.: 344, 109 (1996)
• Munter, T., et al.: Chem. Res. Toxicol., 15, 1549 (2002)