2,6-dioxo-1,2,3,6-tetrahydro(2-13C,1,3-15N2)pyrimidine-4-carboxylic acid hydrate

• ChemBase ID: 175931
• Molecular Formular: C5H6N2O5
• Molecular Mass: 177.09101263
• Monoisotopic Mass: 177.02509593
• SMILES: [13c]1(=O)[15nH]c(=O)cc([15nH]1)C(=O)O.O
• Canonical SMILES: O=c1[15nH][13c](=O)[15nH]c(c1)C(=O)O.O
• InChI: InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2/i5+1,6+1,7+1
• InChIKey: YXUZGLGRBBHYFZ-RYBQTAQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-1,2,3,6-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-4-carboxylic acid hydrate
• IUPAC Traditional name: 2,6-dioxo-1,3-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-4-carboxylic acid hydrate
• Synonyms: 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic Acid-13C,15N2 Monohydrate; Orotic Acid-13C,15N2 Monohydrate

Database IDs

• PubChem SID: 164231841
• PubChem CID: 71751341

CALCULATED PROPERTIES

• Acid pKa: 2.827267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8447902
• LogD (pH = 7.4): -4.7215567
• Log P: -1.2276645
• Molar Refractivity: 33.2746 cm^3
• Polarizability: 12.221098 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O691502

Labelled Orotic Acid, used in the preparation of therapeutic agents for chronic obstructive pulmonary disease (COPD) treatment.