3-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 311801
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: n1c([nH]c(=O)cc1N)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C7H9N3O3S/c8-4-3-5(11)10-7(9-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H3,8,9,10,11)
• InChIKey: AVUZNCBNWOIPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63916-09-6
• MDL Number: MFCD20503013

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5304191
• LogD (pH = 7.4): -3.2031538
• Log P: -0.025144573
• Molar Refractivity: 61.0382 cm^3
• Polarizability: 19.48214 Å^3
• Polar Surface Area: 104.78 Å^2