8-hydroxy-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 796273
• Molecular Formular: C6H6N4O3
• Molecular Mass: 182.13684
• Monoisotopic Mass: 182.04399007
• SMILES: c1([nH]c2c(=O)[nH]c(=O)n(c2n1)C)O
• Canonical SMILES: Oc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
• InChIKey: ODCYDGXXCHTFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-hydroxy-3-methyl-1,7-dihydropurine-2,6-dione
• Synonyms: 8-hydroxy-3-methyl-1H-purine-2,6(3H,7H)-dione

Database IDs

• CAS Number: 605-99-2

CALCULATED PROPERTIES

• Acid pKa: 7.4162107
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.61691344
• LogD (pH = 7.4): -0.8576096
• Log P: -0.61231303
• Molar Refractivity: 41.492 cm^3
• Polarizability: 15.027381 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%