2-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}acetic acid

• ChemBase编号: 10908
• 分子式: C8H10N2O4S
• 平均质量: 230.241
• 单一同位素质量: 230.03612781
• SMILES: [nH]1c(=O)c(c([nH]c1=O)C)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C8H10N2O4S/c1-4-5(2-15-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
• InChIKey: NYWVWMHGRHLLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}acetic acid
• IUPAC传统名: {[(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)methyl]sulfanyl}acetic acid
• 别名: (6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethylsulfanyl)acetic acid

登记号

• MDL号: MFCD02224038
• PubChem SID: 160974215
• PubChem CID: 586887

理论计算性质

• Acid pKa: 3.9020126
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.337181
• LogD (pH = 7.4): -3.9471536
• Log P: -0.73341095
• 摩尔折射率: 54.832 cm^3
• 极化性: 20.675014 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false