2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl methanesulfonate

• ChemBase ID: 280864
• Molecular Formular: C9H10N2O4S2
• Molecular Mass: 274.3167
• Monoisotopic Mass: 274.00819881
• SMILES: c12c(=O)n(cnc1ccs2)CCOS(=O)(=O)C
• Canonical SMILES: O=c1n(CCOS(=O)(=O)C)cnc2c1scc2
• InChI: InChI=1S/C9H10N2O4S2/c1-17(13,14)15-4-3-11-6-10-7-2-5-16-8(7)9(11)12/h2,5-6H,3-4H2,1H3
• InChIKey: CLJOSIWHPWGEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl methanesulfonate
• IUPAC Traditional name: 2-{4-oxothieno[3,2-d]pyrimidin-3-yl}ethyl methanesulfonate
• Synonyms: 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl methanesulfonate

Database IDs

• MDL Number: MFCD20441598
• PubChem SID: 180666395
• PubChem CID: 54595379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10717528
• LogD (pH = 7.4): 0.1073591
• Log P: 0.10736144
• Molar Refractivity: 63.7308 cm^3
• Polarizability: 24.278229 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%