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

• ChemBase编号: 179261
• 分子式: C12H20N2O5Sn
• 平均质量: 390.9986
• 单一同位素质量: 392.03941575
• SMILES: C1C([C@H](O[C@H]1n1c(=O)[nH]c(=O)c(c1)[Sn](C)(C)C)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cc(c(=O)[nH]c1=O)[Sn](C)(C)C
• InChI: InChI=1S/C9H11N2O5.3CH3.Sn/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15;;;;/h2,5-6,8,12-13H,3-4H2,(H,10,14,15);3*1H3;/t5?,6-,8-;;;;/m1..../s1
• InChIKey: OQDVZLNWCJTGNH-QFRWVEFESA-N

名称和登记号

名称

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

登记号

• CAS号: 146629-34-7
• PubChem SID: 164235171
• PubChem CID: 71752841

理论计算性质

• Acid pKa: 9.800924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7577784
• LogD (pH = 7.4): 1.7560905
• Log P: 1.7578
• 摩尔折射率: 67.105 cm^3
• 极化性: 31.334406 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

详细说明

Toronto Research Chemicals - T797200

Several novel 5-substituted 2'-deoxyuridine (dUrd) analogs were evaluated as substrates for highly purified herpes simplex virus type 1 (HSV-1)-encoded thymidine kinase (TK) derived from HSV-1 TK gene-transfected murine mammary carcinoma FM3A cells, and h

参考文献

• Bohman, C., et al.: J. Biol. Chem., 269, 8036 (1994)