1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 2631
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@@]12C[C@H](O)[C@@H](CO)[C@@H]1C2
• Canonical SMILES: OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
• InChIKey: XRMLXZVSFIBRRJ-PEFMBERDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: @(south)-methanocarba-thymidine
• 别名: (South)-Methanocarba-Thymidine

登记号

• PubChem SID: 46504656; 160966080
• PubChem CID: 447628

理论计算性质

JChem

• Acid pKa: 10.3038025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5558223
• LogD (pH = 7.4): -1.556351
• Log P: -1.5558155
• 摩尔折射率: 62.1933 cm^3
• 极化性: 24.178257 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.83
• LOG S: -0.81
• 溶解度: 3.87e+01 g/l

详细说明

DrugBank - DB02921

Drug information: experimental