6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 199020
• 分子式: C12H11N3O4S
• 平均质量: 293.29844
• 单一同位素质量: 293.04702685
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ncc2c(c1O)C(OC2)c1c(O)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,9,16H,3H2,1H3,(H3,14,15,17,18,20)
• InChIKey: HBNJRNHOHBBGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-2-sulfanylidene-1,3-dihydropyrimidin-4-one

登记号

• PubChem SID: 164254930
• PubChem CID: 3356060

理论计算性质

• Acid pKa: 6.6504536
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.29582226
• LogD (pH = 7.4): -0.8391672
• Log P: -0.18247066
• 摩尔折射率: 83.3746 cm^3
• 极化性: 28.31511 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds