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

• ChemBase编号: 199767
• 分子式: C13H13N3O4S
• 平均质量: 307.32502
• 单一同位素质量: 307.06267691
• SMILES: c1(c(n(c(=S)[nH]c1=O)C)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ncc2c(c1O)C(OC2)c1c(=O)[nH]c(=S)n(c1O)C
• InChI: InChI=1S/C13H13N3O4S/c1-5-9(17)7-6(3-14-5)4-20-10(7)8-11(18)15-13(21)16(2)12(8)19/h3,10,17,19H,4H2,1-2H3,(H,15,18,21)
• InChIKey: LOJBTEPBIJNKJX-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}-1-methyl-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}-1-methyl-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164255677
• PubChem CID: 3445897

理论计算性质

• Acid pKa: 6.6565075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0701989
• LogD (pH = 7.4): -0.60690266
• Log P: 0.04478095
• 摩尔折射率: 88.2713 cm^3
• 极化性: 30.144464 Å^3
• 极化表面积: 94.92 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