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

• ChemBase编号: 126628
• 分子式: C10H13FN2O5
• 平均质量: 260.2190232
• 单一同位素质量: 260.08084975
• SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1O[C@H]([C@H](O)[C@H]1F)CO
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)F)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1
• InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: Clevudine; 1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

登记号

• CAS号: 69256-17-3; 163252-36-6
• MDL号: MFCD00935785
• PubChem SID: 162220958
• PubChem CID: 73115
• ATC码: J05AF12
• CHEMBL: 458875
• Chemspider ID: 65894
• KEGG ID: D03537
• 美国药典/FDA物质标识码: IN51MVP5F1
• 维基百科标题: Clevudine

理论计算性质

• Acid pKa: 9.704985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1286267
• LogD (pH = 7.4): -1.1307218
• Log P: -1.1285999
• 摩尔折射率: 55.2306 cm^3
• 极化性: 21.866953 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

药理学性质

• 给药途径: Oral

产品相关信息

• 纯度: 95+%