2-[(6-amino-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid

• ChemBase ID: 13136
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1c([nH]c(nc1=O)SC(C(=O)O)CC)N
• Canonical SMILES: CCC(C(=O)O)Sc1nc(=O)cc([nH]1)N
• InChI: InChI=1S/C8H11N3O3S/c1-2-4(7(13)14)15-8-10-5(9)3-6(12)11-8/h3-4H,2H2,1H3,(H,13,14)(H3,9,10,11,12)
• InChIKey: KDVULTCYNHIFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid
• IUPAC Traditional name: 2-[(4-amino-6-oxo-3H-pyrimidin-2-yl)sulfanyl]butanoic acid
• Synonyms: 2-(6-Amino-4-oxo-1,4-dihydro-pyrimidin-2-yl-sulfanyl)-butyric acid

Database IDs

• MDL Number: MFCD03043401
• PubChem SID: 160976443
• PubChem CID: 3148945

CALCULATED PROPERTIES

• Acid pKa: 3.9135516
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3244388
• LogD (pH = 7.4): -2.9414866
• Log P: 0.1815561
• Molar Refractivity: 65.2551 cm^3
• Polarizability: 21.301847 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false