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

• ChemBase编号: 200472
• 分子式: C13H13N3O5
• 平均质量: 291.25942
• 单一同位素质量: 291.08552053
• SMILES: c1(c(n(c(=O)[nH]c1=O)C)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ncc2c(c1O)C(OC2)c1c(=O)[nH]c(=O)n(c1O)C
• InChI: InChI=1S/C13H13N3O5/c1-5-9(17)7-6(3-14-5)4-21-10(7)8-11(18)15-13(20)16(2)12(8)19/h3,10,17,19H,4H2,1-2H3,(H,15,18,20)
• InChIKey: AYEFTMIFJPPRJO-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-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164256382
• PubChem CID: 3581913

理论计算性质

• Acid pKa: 6.3433037
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0310938
• LogD (pH = 7.4): -1.8750671
• Log P: -0.9904627
• 摩尔折射率: 80.2804 cm^3
• 极化性: 26.883823 Å^3
• 极化表面积: 111.99 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds