1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 132631
• 分子式: C10H15N3O4
• 平均质量: 241.2438
• 单一同位素质量: 241.10625598
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CN)O
• Canonical SMILES: NCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)
• InChIKey: PYWLBQPICCQJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: thymidine, 5'-amino-5'-deoxy-
• 别名: 5′-Amino-5′-deoxythymidine

登记号

• CAS号: 25152-20-9
• MDL号: MFCD00047488
• PubChem SID: 162226908; 24890985
• PubChem CID: 297924

理论计算性质

• Acid pKa: 10.016496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1549835
• LogD (pH = 7.4): -2.9158962
• Log P: -1.5926437
• 摩尔折射率: 57.0695 cm^3
• 极化性: 22.836971 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - A5525

Application
5′-Amino-5′-deoxythymidine may be used as a substrate in the synthesis of amide-conjugated nucleosides and their analogues. 5′-Amino-5′-deoxythymidine may be used for DNA 5′-terminal site-specific modification. 5′-Amino-5′-deoxythymidine is used to produce modified thymidine dimer oligonucleotide building units (squaryl groups) to create new oligonucleotide analogues.