4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

• ChemBase ID: 2907
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: OC(=O)c1nc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(n1)C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
• InChIKey: RYYCJUAHISIHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid
• IUPAC Traditional name: oxonic acid
• Synonyms: Oxonate; 5-azaorotic acid; OXC; Potassium 2,6-dihydroxytriazinecarboxylate; Potassium azaorotate; Potassium oxonate; Sodium 5-azaorotate; Oxonic Acid

Database IDs

• CAS Number: 937-13-3
• PubChem SID: 46508346; 160966354
• PubChem CID: 4604

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1398325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.324367
• LogD (pH = 7.4): -5.0753746
• Log P: -1.1811138
• Molar Refractivity: 29.7031 cm^3
• Polarizability: 11.482185 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.14
• LOG S: -1.34
• Solubility (Water): 7.15e+00 g/l

DETAILS

DrugBank - DB03209

• Drug Groups: experimental
• Description: Oxonic Acid is an antagonist of urate oxidase. [PubChem]