3-amino-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 252023
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c12c(=O)n(cnc1scc2)N
• Canonical SMILES: Nn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C6H5N3OS/c7-9-3-8-5-4(6(9)10)1-2-11-5/h1-3H,7H2
• InChIKey: VQICVMPAIFHFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-aminothieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-aminothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD07847844
• PubChem SID: 164307933
• PubChem CID: 9106516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37351987
• LogD (pH = 7.4): 0.3746891
• Log P: 0.37470403
• Molar Refractivity: 43.6492 cm^3
• Polarizability: 15.183695 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.076

Product Information

• Purity: 95%