N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide

• ChemBase ID: 129592
• Molecular Formular: C13H19N3O5S2
• Molecular Mass: 361.43706
• Monoisotopic Mass: 361.07661272
• SMILES: O=c1[nH]c(c(/C=C/C(=O)NC(CS(=O)CSC)CO)c(=O)[nH]1)C
• Canonical SMILES: CSCS(=O)CC(NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO
• InChI: InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)
• InChIKey: XKLZIVIOZDNKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
• IUPAC Traditional name: N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enamide
• Synonyms: Sparsomycin

Database IDs

• CAS Number: 1404-64-4
• PubChem SID: 162223882
• PubChem CID: 5364216
• CHEMBL: 38707
• Chemspider ID: 4516413
• KEGG ID: D05905
• Unique Ingredient Identifier: 6C940P63E7
• Wikipedia Title: Sparsomycin

CALCULATED PROPERTIES

• Acid pKa: 9.925983
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4822292
• LogD (pH = 7.4): -2.4834285
• Log P: -2.4821508
• Molar Refractivity: 91.6654 cm^3
• Polarizability: 34.5365 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true