3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde

• ChemBase ID: 262334
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(c(n2)C=O)C
• Canonical SMILES: O=Cc1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H8N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h3H,1-2H3,(H,10,14,15)
• InChIKey: CPYUSVWJDYXCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde
• IUPAC Traditional name: 3,7-dimethyl-2,6-dioxo-1H-purine-8-carbaldehyde
• Synonyms: 3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde

Database IDs

• MDL Number: MFCD02167636
• PubChem SID: 164318244
• PubChem CID: 816898

CALCULATED PROPERTIES

• Acid pKa: 9.1933775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3906686
• LogD (pH = 7.4): -0.3974352
• Log P: -0.39058164
• Molar Refractivity: 50.9825 cm^3
• Polarizability: 18.028976 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): -0.844

Product Information

• Purity: 95%