2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 187383
• Molecular Formular: C10H6N4O2
• Molecular Mass: 214.18024
• Monoisotopic Mass: 214.04907545
• SMILES: c12c(nc(=O)[nH]c2=O)[nH]c2c(n1)cccc2
• Canonical SMILES: O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1
• InChI: InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
• InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: isoalloxazine

Database IDs

• PubChem SID: 164243293
• PubChem CID: 5372720

CALCULATED PROPERTIES

• Acid pKa: 6.6072817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6018806
• LogD (pH = 7.4): 0.06335441
• Log P: 0.6161244
• Molar Refractivity: 57.7714 cm^3
• Polarizability: 20.161175 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds