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

• ChemBase ID: 302462
• Molecular Formular: C9H11FN2O5
• Molecular Mass: 246.1924432
• Monoisotopic Mass: 246.06519968
• SMILES: c1c(c(=O)[nH]c(=O)n1C1C[C@@H]([C@H](O1)CO)O)F
• Canonical SMILES: OC[C@H]1OC(C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11FN2O5/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)/t5-,6+,7?/m0/s1
• InChIKey: ODKNJVUHOIMIIZ-GFCOJPQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-fluorouracil deoxyriboside
• Synonyms: 2'-Deoxy-5-fluorouridine; Floxuridine; 5-Fluoro-2'-deoxyuridine; 5-氟-2'-脱氧尿苷

Database IDs

• CAS Number: 50-91-9
• EC Number: 200-072-5
• MDL Number: MFCD00006530
• Beilstein Number: 2645818
• Merck Index: 144112

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.3179972
• LogD (pH = 7.4): -1.4962441
• Log P: -1.3151612
• Molar Refractivity: 51.2578 cm^3
• Polarizability: 20.081879 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.678643
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

• RTECS: YU7535000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 61-22-68
• Safety Statements: 53-20-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H360-H341-H302
• GHS Precautionary statements: P281-P264-P301+P312-P308+P313-P405-P501A

Product Information

• Purity: 98+%