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

• ChemBase ID: 311903
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: c1(nc(=O)cc([nH]1)N)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(=O)cc([nH]1)N)C
• InChI: InChI=1S/C7H9N3O3S/c1-3(6(12)13)14-7-9-4(8)2-5(11)10-7/h2-3H,1H3,(H,12,13)(H3,8,9,10,11)
• InChIKey: UBNNYFRYBPPHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 532954-30-6
• MDL Number: MFCD06441845

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9418523
• LogD (pH = 7.4): -3.5033023
• Log P: -0.24195231
• Molar Refractivity: 60.7311 cm^3
• Polarizability: 19.484766 Å^3
• Polar Surface Area: 104.78 Å^2