4-amino-1-(2,3-dihydroxypropyl)-5-fluoro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 193476
• Molecular Formular: C7H10FN3O3
• Molecular Mass: 203.1710032
• Monoisotopic Mass: 203.07061942
• SMILES: n1c(=O)n(cc(c1N)F)CC(O)CO
• Canonical SMILES: Nc1nc(=O)n(cc1F)CC(CO)O
• InChI: InChI=1S/C7H10FN3O3/c8-5-2-11(1-4(13)3-12)7(14)10-6(5)9/h2,4,12-13H,1,3H2,(H2,9,10,14)
• InChIKey: GXYMACAKBPELJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2,3-dihydroxypropyl)-5-fluoro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-(2,3-dihydroxypropyl)-5-fluoropyrimidin-2-one

Database IDs

• PubChem SID: 164249386
• PubChem CID: 3720956

CALCULATED PROPERTIES

• Acid pKa: 13.969084
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.134884
• LogD (pH = 7.4): -2.134884
• Log P: -2.134884
• Molar Refractivity: 45.3029 cm^3
• Polarizability: 16.965445 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds