1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 106095
• Molecular Formular: C9H11FN2O5
• Molecular Mass: 246.1924432
• Monoisotopic Mass: 246.06519968
• SMILES: CC1OC(C(O)C1O)n1cc(F)c(=O)[nH]c1=O
• Canonical SMILES: CC1OC(C(C1O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)
• InChIKey: ZWAOHEXOSAUJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: doxifluridine
• Synonyms: 5'-Deoxy-5-Fluorouridine; 5'-Dfur; Doxifluridine; Flutron; Furtulon; Ro 21-9738; 5-FLUORO-5'-DEOXYURIDINE

Database IDs

• CAS Number: 3094-09-5
• EC Number: 221-440-1
• PubChem SID: 162087186
• PubChem CID: 3159

CALCULATED PROPERTIES

• Acid pKa: 7.6742187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1717542
• LogD (pH = 7.4): -1.3514775
• Log P: -1.1688893
• Molar Refractivity: 51.2248 cm^3
• Polarizability: 20.08188 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151;145 °C

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02199036

White crystalline powder
Purity: >98%