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

• ChemBase ID: 125484
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-ethynyl-2'-deoxyuridine
• Synonyms: 2'-Deoxy-5-ethynyluridine; 5-Ethynyl-2′-deoxyuridine; 5-Ethynyl-2'-deoxyuridine

Database IDs

• CAS Number: 61135-33-9
• PubChem SID: 162219834
• PubChem CID: 472172
• CHEMBL: 222932
• Chemspider ID: 414657
• MeSH Name: 5-ethynyl-2'-deoxyuridine
• Wikipedia Title: 5-Ethynyl-2'-deoxyuridine

CALCULATED PROPERTIES

• Acid pKa: 9.441868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4816887
• LogD (pH = 7.4): -1.4855207
• Log P: -1.4816397
• Molar Refractivity: 58.4746 cm^3
• Polarizability: 22.746983 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true