tetramethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 68955
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: n1(c(nc2n(c(=O)n(c(=O)c12)C)C)C)C
• Canonical SMILES: Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
• InChIKey: LFHHOHMIVKIHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: tetramethylpurine-2,6-dione
• Synonyms: 1,3,7,8-Tetramethylxanthine

Database IDs

• CAS Number: 832-66-6
• MDL Number: MFCD01741437
• PubChem SID: 162034685
• PubChem CID: 64115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42258143
• LogD (pH = 7.4): -0.42258087
• Log P: -0.42258087
• Molar Refractivity: 54.2719 cm^3
• Polarizability: 19.614937 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%