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

• ChemBase ID: 122907
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc1c(n2)cc(c(c1)C)N)Cc1ccccc1
• Canonical SMILES: Nc1cc2nc3[nH]c(=O)n(c(=O)c3nc2cc1C)Cc1ccccc1
• InChI: InChI=1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)
• InChIKey: BOJTYVQFSDEEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217260
• PubChem CID: 5400997

CALCULATED PROPERTIES

• Acid pKa: 10.750253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3355017
• LogD (pH = 7.4): 3.3355455
• Log P: 3.3357327
• Molar Refractivity: 94.3609 cm^3
• Polarizability: 35.538647 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true