2-(2-amino-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 31873
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: [nH]1c(=O)c(cnc1N)CC(=O)O
• Canonical SMILES: Nc1ncc(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C6H7N3O3/c7-6-8-2-3(1-4(10)11)5(12)9-6/h2H,1H2,(H,10,11)(H3,7,8,9,12)
• InChIKey: NVRQNLJDHWJQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-amino-4-oxo-3H-pyrimidin-5-yl)acetic acid
• Synonyms: (2-Amino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid; (2-amino-6-oxo-1,6-dihydro-5-pyrimidinyl)acetic acid

Database IDs

• CAS Number: 85301-38-8
• MDL Number: MFCD08753718; MFCD09996811
• PubChem SID: 160995180
• PubChem CID: 15567694

CALCULATED PROPERTIES

• Acid pKa: 3.472637
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0856671
• LogD (pH = 7.4): -4.56678
• Log P: -2.3457668
• Molar Refractivity: 38.772 cm^3
• Polarizability: 14.590138 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false