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

• ChemBase ID: 118925
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc1c(n2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C10H7N5O2/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
• InChIKey: JCLWDYJJLLQWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107506
• PubChem CID: 5403692

CALCULATED PROPERTIES

• Acid pKa: 8.908867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8735959
• LogD (pH = 7.4): 0.8610657
• Log P: 0.874162
• Molar Refractivity: 59.8104 cm^3
• Polarizability: 22.383461 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