(3as,6as)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

• ChemBase ID: 3201
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: O=C1N[C@H]2NC(=O)N[C@H]2N1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)NC(=O)N2
• InChI: InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+
• InChIKey: VPVSTMAPERLKKM-XIXRPRMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3as,6as)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione
• IUPAC Traditional name: glycoluril
• Synonyms: Glycoluril

Database IDs

• PubChem SID: 46508393; 160966645
• PubChem CID: 62347

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.689792
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.6957823
• LogD (pH = 7.4): -1.6957954
• Log P: -1.6957822
• Molar Refractivity: 29.4402 cm^3
• Polarizability: 11.585383 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.3
• LOG S: -1.36
• Solubility (Water): 6.20e+00 g/l

DETAILS

DrugBank - DB03533

Drug information: experimental