4-N,5-N-dicarbamimidoyl-1H-imidazole-4,5-dicarboxamide

• ChemBase ID: 184908
• Molecular Formular: C7H10N8O2
• Molecular Mass: 238.2067
• Monoisotopic Mass: 238.0926716
• SMILES: c1(c(C(=O)NC(=N)N)[nH]cn1)C(=O)NC(=N)N
• Canonical SMILES: NC(=N)NC(=O)c1[nH]cnc1C(=O)NC(=N)N
• InChI: InChI=1S/C7H10N8O2/c8-6(9)14-4(16)2-3(13-1-12-2)5(17)15-7(10)11/h1H,(H,12,13)(H4,8,9,14,16)(H4,10,11,15,17)
• InChIKey: UUOLAYGBXQIQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,5-N-dicarbamimidoyl-1H-imidazole-4,5-dicarboxamide
• IUPAC Traditional name: 4-N,5-N-dicarbamimidoyl-1H-imidazole-4,5-dicarboxamide

Database IDs

• PubChem SID: 164240818
• PubChem CID: 3618990

CALCULATED PROPERTIES

• Acid pKa: 6.2650237
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -3.0662642
• LogD (pH = 7.4): -3.4793441
• Log P: -2.9463067
• Molar Refractivity: 78.3485 cm^3
• Polarizability: 20.515276 Å^3
• Polar Surface Area: 186.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds