5-amino-4-carbamoyl-1H-imidazol-1-yl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase ID: 798316
• Molecular Formular: C9H8N6O5
• Molecular Mass: 280.19702
• Monoisotopic Mass: 280.05561739
• SMILES: O(C(=O)c1cc(=O)[nH]c(=O)[nH]1)n1cnc(c1N)C(=O)N
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)On1cnc(c1N)C(=O)N
• InChI: InChI=1S/C9H8N6O5/c10-6-5(7(11)17)12-2-15(6)20-8(18)3-1-4(16)14-9(19)13-3/h1-2H,10H2,(H2,11,17)(H2,13,14,16,19)
• InChIKey: YFGKZWNAUUMEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-carbamoyl-1H-imidazol-1-yl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC Traditional name: 5-amino-4-carbamoylimidazol-1-yl 2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• Synonyms: 5-aminoimidazole-4-carboxamide orotate

Database IDs

• CAS Number: 60104-30-5

CALCULATED PROPERTIES

• Acid pKa: 8.298231
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3020022
• LogD (pH = 7.4): -2.3498697
• Log P: -2.2987661
• Molar Refractivity: 64.6306 cm^3
• Polarizability: 22.968039 Å^3
• Polar Surface Area: 171.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%