8-amino-2-sulfanylidene-1H,2H,3H,4H-benzo[g]pteridin-4-one

• ChemBase ID: 121767
• Molecular Formular: C10H7N5OS
• Molecular Mass: 245.26048
• Monoisotopic Mass: 245.03713087
• SMILES: c12c([nH]c(=S)[nH]c1=O)nc1c(n2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C10H7N5OS/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: KHHHKNMMGYDLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2-sulfanylidene-1H,2H,3H,4H-benzo[g]pteridin-4-one
• IUPAC Traditional name: 8-amino-2-sulfanylidene-1H,3H-benzo[g]pteridin-4-one
• Synonyms: 8-amino-2-thioxo-2,3-dihydrobenzo[g]pteridin-4(1H)-one

Database IDs

• PubChem SID: 162216120
• PubChem CID: 5417965

CALCULATED PROPERTIES

• Acid pKa: 6.8959875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7473372
• LogD (pH = 7.4): 1.2056524
• Log P: 1.7640316
• Molar Refractivity: 67.8013 cm^3
• Polarizability: 25.716145 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true