1,3,4,6-tetrakis(hydroxymethyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

• ChemBase ID: 293791
• Molecular Formular: C8H14N4O6
• Molecular Mass: 262.21996
• Monoisotopic Mass: 262.09133419
• SMILES: O=C1N(CO)C2N(CO)C(=O)N(CO)C2N1CO
• Canonical SMILES: OCN1C(=O)N(C2C1N(CO)C(=O)N2CO)CO
• InChI: InChI=1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2
• InChIKey: UUGLSEIATNSHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,6-tetrakis(hydroxymethyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione
• IUPAC Traditional name: 1,3,4,6-tetrakis(hydroxymethyl)-dihydroimidazo[4,5-d]imidazolidine-2,5-dione
• Synonyms: 1,3,4,6-Tetrakis(hydroxymethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

Database IDs

• CAS Number: 5395-50-6
• MDL Number: MFCD00043995
• PubChem SID: 180679322
• PubChem CID: 79372

CALCULATED PROPERTIES

• Acid pKa: 13.352825
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.121082
• LogD (pH = 7.4): -3.1210825
• Log P: -3.121082
• Molar Refractivity: 53.4342 cm^3
• Polarizability: 21.646944 Å^3
• Polar Surface Area: 128.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%