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

• ChemBase ID: 118922
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(N)cc1)C
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H11N5O2/c1-16-10-9(11(18)17(2)12(16)19)14-7-4-3-6(13)5-8(7)15-10/h3-5H,13H2,1-2H3
• InChIKey: QBLHBGSNDGMZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107756
• PubChem CID: 927771

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3114708
• LogD (pH = 7.4): 0.3118987
• Log P: 0.31190416
• Molar Refractivity: 67.823 cm^3
• Polarizability: 26.048618 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true