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

• ChemBase ID: 311904
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: n1c([nH]c(cc1=O)N)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(=O)cc([nH]1)N
• InChI: InChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10)
• InChIKey: JIGSQJLRVOGEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66902-63-4
• MDL Number: MFCD00182335

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5791965
• LogD (pH = 7.4): -4.103326
• Log P: -0.81071657
• Molar Refractivity: 56.2372 cm^3
• Polarizability: 17.671766 Å^3
• Polar Surface Area: 104.78 Å^2