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

• ChemBase ID: 120332
• Molecular Formular: C17H13N5O2
• Molecular Mass: 319.31742
• Monoisotopic Mass: 319.10692468
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc1c(n2)cc(N)cc1)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H13N5O2/c18-11-6-7-12-13(8-11)20-15-14(19-12)16(23)22(17(24)21-15)9-10-4-2-1-3-5-10/h1-8H,9,18H2,(H,20,21,24)
• InChIKey: IAKBSNDVBJFVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214685
• PubChem CID: 5422488

CALCULATED PROPERTIES

• Acid pKa: 10.7078495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8219
• LogD (pH = 7.4): 2.822103
• Log P: 2.8223112
• Molar Refractivity: 89.3197 cm^3
• Polarizability: 33.776615 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true