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

• ChemBase编号: 201895
• 分子式: C14H15N3O4S
• 平均质量: 321.3516
• 单一同位素质量: 321.07832698
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Oc1c(C)ncc2c1C(OC2)c1c(O)n(C)c(=S)n(c1=O)C
• InChI: InChI=1S/C14H15N3O4S/c1-6-10(18)8-7(4-15-6)5-21-11(8)9-12(19)16(2)14(22)17(3)13(9)20/h4,11,18-19H,5H2,1-3H3
• InChIKey: CNVMFUBBVIQIQW-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}-1,3-dimethyl-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}-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164257805
• PubChem CID: 3755096

理论计算性质

• Acid pKa: 6.712262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15987566
• LogD (pH = 7.4): -0.32729942
• Log P: 0.28319198
• 摩尔折射率: 93.168 cm^3
• 极化性: 31.975557 Å^3
• 极化表面积: 86.13 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