thieno[2,3-d]pyrimidine-2,4-diol

• ChemBase ID: 286785
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: Oc1nc(O)c2ccsc2n1
• Canonical SMILES: Oc1nc(O)c2c(n1)scc2
• InChI: InChI=1S/C6H4N2O2S/c9-4-3-1-2-11-5(3)8-6(10)7-4/h1-2H,(H2,7,8,9,10)
• InChIKey: JGOOQALRLGHKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-d]pyrimidine-2,4-diol
• IUPAC Traditional name: thieno[2,3-d]pyrimidine-2,4-diol
• Synonyms: Thieno[2,3-d]pyrimidine-2,4-diol

Database IDs

• CAS Number: 18740-38-0
• MDL Number: MFCD11520884
• PubChem SID: 180672316
• PubChem CID: 12217323

CALCULATED PROPERTIES

• Acid pKa: 11.857814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.959335
• LogD (pH = 7.4): 1.9593203
• Log P: 1.9593352
• Molar Refractivity: 40.2363 cm^3
• Polarizability: 15.367835 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%