2-(methoxymethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 268681
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)COC
• Canonical SMILES: COCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C10H10N2O4S/c1-4-6-8(13)11-5(3-16-2)12-9(6)17-7(4)10(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: XDTQCBJZGNMWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-(methoxymethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16622182
• PubChem SID: 164324591
• PubChem CID: 15025807

CALCULATED PROPERTIES

• Polarizability: 22.377085 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1453323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.480181
• LogD (pH = 7.4): -2.613512
• Log P: 0.8492006
• Molar Refractivity: 62.1905 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.188

Product Information

• Purity: 95%