1-cyclopropyl-2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 311302
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: n1c(nc(cc1O)O)SCC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CSc1nc(O)cc(n1)O
• InChI: InChI=1S/C9H10N2O3S/c12-6(5-1-2-5)4-15-9-10-7(13)3-8(14)11-9/h3,5H,1-2,4H2,(H2,10,11,13,14)
• InChIKey: DZNZGIVDYHUEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]ethanone
• Synonyms: 1-cyclopropyl-2-[(4,6-dihydroxypyrimidin-2-yl)thio]ethanone

Database IDs

• CAS Number: 337488-30-9
• MDL Number: MFCD01597327

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2145932
• LogD (pH = 7.4): 2.2145774
• Log P: 2.2145941
• Molar Refractivity: 57.1985 cm^3
• Polarizability: 21.473364 Å^3
• Polar Surface Area: 83.31 Å^2