5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione hydrate

• ChemBase ID: 97013
• Molecular Formular: C4H7FN2O4
• Molecular Mass: 166.1077832
• Monoisotopic Mass: 166.03898493
• SMILES: N1C(=O)NC(C(C1=O)F)O.O
• Canonical SMILES: O=C1NC(O)C(C(=O)N1)F.O
• InChI: InChI=1S/C4H5FN2O3.H2O/c5-1-2(8)6-4(10)7-3(1)9;/h1-2,8H,(H2,6,7,9,10);1H2
• InChIKey: CHKNCYMZKWUVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione hydrate
• IUPAC Traditional name: 5-fluoro-6-hydroxy-1,3-diazinane-2,4-dione hydrate
• Synonyms: 5-Fluoro-6-hydroxydihydropyrimidine-2,4(1H,3H)-dione monohydrate; 5-Fluoro-6-hydroxyhydrouracil monohydrate 97%

Database IDs

• MDL Number: MFCD00150905
• PubChem SID: 162083643
• PubChem CID: 20308953

CALCULATED PROPERTIES

• Acid pKa: 4.811256
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.147608
• LogD (pH = 7.4): -3.2571146
• Log P: -1.4014983
• Molar Refractivity: 26.4215 cm^3
• Polarizability: 10.587438 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic