1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 182059
• 分子式: C10H14N2O5
• 平均质量: 242.22856
• 单一同位素质量: 242.09027156
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C1[C@H]([C@@H](CO1)O)CO
• Canonical SMILES: OC[C@H]1[C@H](O)COC1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9?/m0/s1
• InChIKey: OYMWESKOJUUSJH-PMDVUHRTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164237969
• PubChem CID: 16395348

理论计算性质

• Acid pKa: 9.95968
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3384029
• LogD (pH = 7.4): -1.339573
• Log P: -1.338388
• 摩尔折射率: 55.8474 cm^3
• 极化性: 22.001661 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 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