2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetic acid

• ChemBase ID: 13079
• Molecular Formular: C6H8N4O4
• Molecular Mass: 200.15212
• Monoisotopic Mass: 200.05455476
• SMILES: C12C(N(C(=O)N1)CC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CN1C(=O)NC2C1NC(=O)N2
• InChI: InChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)
• InChIKey: TWHIGVSBJZXTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl}acetic acid
• IUPAC Traditional name: {2,5-dioxo-tetrahydro-3H-imidazo[4,5-d]imidazolidin-1-yl}acetic acid
• Synonyms: (2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD01572702
• PubChem SID: 160976386
• PubChem CID: 3146910

CALCULATED PROPERTIES

• Acid pKa: 3.4270792
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.0557804
• LogD (pH = 7.4): -5.390049
• Log P: -1.9941227
• Molar Refractivity: 40.4215 cm^3
• Polarizability: 15.937182 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false