N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide

• ChemBase编号: 129592
• 分子式: C13H19N3O5S2
• 平均质量: 361.43706
• 单一同位素质量: 361.07661272
• SMILES: O=c1[nH]c(c(/C=C/C(=O)NC(CS(=O)CSC)CO)c(=O)[nH]1)C
• Canonical SMILES: CSCS(=O)CC(NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO
• InChI: InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)
• InChIKey: XKLZIVIOZDNKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
• IUPAC传统名: N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enamide
• 别名: Sparsomycin

登记号

• CAS号: 1404-64-4
• PubChem SID: 162223882
• PubChem CID: 5364216
• CHEMBL: 38707
• Chemspider ID: 4516413
• KEGG ID: D05905
• 美国药典/FDA物质标识码: 6C940P63E7
• 维基百科标题: Sparsomycin

理论计算性质

• Acid pKa: 9.925983
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4822292
• LogD (pH = 7.4): -2.4834285
• Log P: -2.4821508
• 摩尔折射率: 91.6654 cm^3
• 极化性: 34.5365 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true