3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea

• ChemBase编号: 184727
• 分子式: C11H16N4O7S
• 平均质量: 348.33234
• 单一同位素质量: 348.07396987
• SMILES: C1(C(C(C(OC1O)CO)O)O)NC(=S)Nc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)NC(=S)Nc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H16N4O7S/c16-2-4-6(17)7(18)5(9(20)22-4)14-11(23)13-3-1-12-10(21)15-8(3)19/h1,4-7,9,16-18,20H,2H2,(H2,13,14,23)(H2,12,15,19,21)
• InChIKey: FYJOXXMQCPXOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea
• IUPAC传统名: 3-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea

登记号

• PubChem SID: 164240637
• PubChem CID: 4221621

理论计算性质

• Acid pKa: 8.953034
• 质子受体: 7
• 质子供体: 8
• LogD (pH = 5.5): -3.5545611
• LogD (pH = 7.4): -3.566118
• Log P: -3.5544116
• 摩尔折射率: 78.2644 cm^3
• 极化性: 30.916876 Å^3
• 极化表面积: 172.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds