8-amino-7-methyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 121830
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc1c(n2)cc(c(c1)N)C
• Canonical SMILES: Cc1cc2nc3c(nc2cc1N)[nH]c(=O)[nH]c3=O
• InChI: InChI=1S/C11H9N5O2/c1-4-2-6-7(3-5(4)12)14-9-8(13-6)10(17)16-11(18)15-9/h2-3H,12H2,1H3,(H2,14,15,16,17,18)
• InChIKey: PYQIUKUGUHARRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-methyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: 8-amino-7-methyl-1H,3H-benzo[g]pteridine-2,4-dione
• Synonyms: 8-amino-7-methylbenzo[g]pteridine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162216183
• PubChem CID: 5407007

CALCULATED PROPERTIES

• Acid pKa: 8.931018
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3871977
• LogD (pH = 7.4): 1.3751304
• Log P: 1.3875834
• Molar Refractivity: 64.8516 cm^3
• Polarizability: 24.1394 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds