5-methyl-1,3-diazinane-2,4-dione

• ChemBase编号: 102411
• 分子式: C5H8N2O2
• 平均质量: 128.12922
• 单一同位素质量: 128.05857751
• SMILES: CC1CNC(=O)NC1=O
• Canonical SMILES: CC1CNC(=O)NC1=O
• InChI: InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
• InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,3-diazinane-2,4-dione
• IUPAC传统名: dihydrothymine
• 别名: 5,6-二氢-5-甲基尿嘧啶; 5,6-Dihydro-5-methyl-2,4-dioxypyrimidine; 5,6-Dihydro-5-methyluracil; DIHYDROTHYMINE; DIHYDRO-6-METHYLURACIL; 5,6-Dihydro-5-methyl-2,4-dihydroxypyrimidine; Dihydrothymine; 5,6-Dihydrothymine; 5-Methyl-5,6-dihydrouracil; 5-Methyldihydropyrimidine-2,4(1H,3H)-dione; Dihydrothymine; NSC 44131; Dihydro-5-methyl-4(1H,3H)-pyrimidinedione; 5-Methylhydrouracil; 5,6-Dihydro Thymine; 5-methyldihydropyrimidine-2,4(1H,3H)-dione; 5,6-Dihydro-5-methyluracil

登记号

• CAS号: 696-04-8
• EC号: 211-787-7
• MDL号: MFCD00023159
• Beilstein号: 81983
• PubChem SID: 162090191
• PubChem CID: 93556
• 医学主题词(MeSH): 5,6-dihydrothymine
• 维基百科标题: Dihydrothymine

理论计算性质

• Acid pKa: 11.699409
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.67022175
• LogD (pH = 7.4): -0.670243
• Log P: -0.67022145
• 摩尔折射率: 30.32 cm^3
• 极化性: 11.731229 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 263-264°C; 263-265°C

安全信息

• 保存条件: 0°C; Refrigerator
• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 98+%

详细说明

MP Biomedicals - 05213024

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101565

Crystalline

Toronto Research Chemicals - D449440

5,6-Dihydrothymine is a derivative of Thymine, a nucleobase in the nucleic acid of DNA . 5,6-Dihydrothymine is a radiolysis product of DNA.

参考文献

• Hubbard, K. et al.: Biochemistry, 28, 4382 (1989)
• Cadet, J. et al.: Int. J. Rad. Biol. Rel. Stud. Phys. Chem. Med., 39, 119 (1989)