2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253334
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: c12c(cc(s2)C(=O)O)c(nc(n1)N)OC
• Canonical SMILES: COc1nc(N)nc2c1cc(s2)C(=O)O
• InChI: InChI=1S/C8H7N3O3S/c1-14-5-3-2-4(7(12)13)15-6(3)11-8(9)10-5/h2H,1H3,(H,12,13)(H2,9,10,11)
• InChIKey: ZRABRYKLQXHAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09971333
• PubChem SID: 164309244
• PubChem CID: 11708390

CALCULATED PROPERTIES

• Acid pKa: 3.4350662
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8025806
• LogD (pH = 7.4): -2.0536761
• Log P: 1.0135702
• Molar Refractivity: 54.4784 cm^3
• Polarizability: 20.228714 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.38

Product Information

• Purity: 95%