4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 247406
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(c(c2c(s1)ncnc2N)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(N)ncn2
• InChI: InChI=1S/C8H7N3O2S/c1-3-4-6(9)10-2-11-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H2,9,10,11)
• InChIKey: NRCXTNUAVDXQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD19669104
• PubChem SID: 164303316
• PubChem CID: 405890

CALCULATED PROPERTIES

• Acid pKa: 3.4699647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95767283
• LogD (pH = 7.4): -2.0905766
• Log P: 0.792095
• Molar Refractivity: 53.1104 cm^3
• Polarizability: 19.399775 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%