2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino]acetic acid

• ChemBase ID: 183414
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: [nH]1c(=O)c(c[nH]c1=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O4/c10-4(11)2-7-3-1-8-6(13)9-5(3)12/h1,7H,2H2,(H,10,11)(H2,8,9,12,13)
• InChIKey: SEHSNEDHRLPAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino]acetic acid
• IUPAC Traditional name: [(2,4-dioxo-1,3-dihydropyrimidin-5-yl)amino]acetic acid

Database IDs

• PubChem SID: 164239324
• PubChem CID: 1770736

CALCULATED PROPERTIES

• Acid pKa: 3.6894197
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.6390982
• LogD (pH = 7.4): -5.142138
• Log P: -1.8287326
• Molar Refractivity: 40.4534 cm^3
• Polarizability: 15.1845045 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds