11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol

• ChemBase ID: 124197
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncnc2S
• Canonical SMILES: Cc1cc(C)c2c(n1)oc1c2ncnc1S
• InChI: InChI=1S/C11H9N3OS/c1-5-3-6(2)14-10-7(5)8-9(15-10)11(16)13-4-12-8/h3-4H,1-2H3,(H,12,13,16)
• InChIKey: AHMHSEGBVRFEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol
• IUPAC Traditional name: 11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol
• Synonyms: 7,9-dimethylpyrido[3',2':4,5]furo[3,2-d]pyrimidine-4-thiol

Database IDs

• PubChem SID: 162218550
• PubChem CID: 39342699

CALCULATED PROPERTIES

• Acid pKa: 7.55558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0921714
• LogD (pH = 7.4): 1.8768921
• Log P: 2.095833
• Molar Refractivity: 63.2708 cm^3
• Polarizability: 25.489511 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true