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

• ChemBase ID: 307649
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)N
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C6H7N3O3/c7-6-8-3(2-5(11)12)1-4(10)9-6/h1H,2H2,(H,11,12)(H3,7,8,9,10)
• InChIKey: NFUONTBACKPJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetic acid
• IUPAC Traditional name: (2-amino-6-oxo-1H-pyrimidin-4-yl)acetic acid
• Synonyms: (2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 6943-68-6
• MDL Number: MFCD20502578

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0466006
• LogD (pH = 7.4): -4.5148826
• Log P: -2.4334257
• Molar Refractivity: 40.003 cm^3
• Polarizability: 14.590138 Å^3
• Polar Surface Area: 104.78 Å^2