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

• ChemBase ID: 102913
• Molecular Formular: C9H11ClN2O5
• Molecular Mass: 262.64704
• Monoisotopic Mass: 262.03564914
• SMILES: OCC1OC(CC1O)n1cc(Cl)c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(CC1O)n1cc(Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
• InChIKey: NJCXGFKPQSFZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-chloro-2'-deoxyuridine
• Synonyms: 5-Chlorodeoxyuridine; CLUDR; 5-CHLORO-2'-DEOXYURIDINE

Database IDs

• CAS Number: 50-90-8
• PubChem SID: 162090214
• PubChem CID: 351382

CALCULATED PROPERTIES

• Acid pKa: 7.972004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.85526407
• LogD (pH = 7.4): -0.95558345
• Log P: -0.8538184
• Molar Refractivity: 55.8462 cm^3
• Polarizability: 22.147081 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C

Safety Information

• Storage Condition: 0°C
• RTECS: YU7400000