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

• ChemBase编号: 125484
• 分子式: C11H12N2O5
• 平均质量: 252.22338
• 单一同位素质量: 252.07462149
• SMILES: C#Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](CO)O1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C#C)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
• InChIKey: CDEURGJCGCHYFH-DJLDLDEBSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-ethynyl-2'-deoxyuridine
• 别名: 2'-Deoxy-5-ethynyluridine; 5-Ethynyl-2′-deoxyuridine; 5-Ethynyl-2'-deoxyuridine

登记号

• CAS号: 61135-33-9
• PubChem SID: 162219834
• PubChem CID: 472172
• CHEMBL: 222932
• Chemspider ID: 414657
• 医学主题词(MeSH): 5-ethynyl-2'-deoxyuridine
• 维基百科标题: 5-Ethynyl-2'-deoxyuridine

理论计算性质

• Acid pKa: 9.441868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4816887
• LogD (pH = 7.4): -1.4855207
• Log P: -1.4816397
• 摩尔折射率: 58.4746 cm^3
• 极化性: 22.746983 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