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

• ChemBase ID: 81700
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: n1(c(=O)c2c(nc1)ccs2)N
• Canonical SMILES: Nn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C6H5N3OS/c7-9-3-8-4-1-2-11-5(4)6(9)10/h1-3H,7H2
• InChIKey: QCUXAWRTPNJKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00816913
• PubChem SID: 162068819
• PubChem CID: 2777639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34048587
• LogD (pH = 7.4): 0.34113914
• Log P: 0.34114748
• Molar Refractivity: 44.2734 cm^3
• Polarizability: 15.176644 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant