2-({4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 11369
• Molecular Formular: C11H11N3O3S
• Molecular Mass: 265.28834
• Monoisotopic Mass: 265.05211223
• SMILES: c12nc(nc(c1c(cc(n2)C)C)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(O)c2c(n1)nc(cc2C)C
• InChI: InChI=1S/C11H11N3O3S/c1-5-3-6(2)12-9-8(5)10(17)14-11(13-9)18-4-7(15)16/h3H,4H2,1-2H3,(H,15,16)(H,12,13,14,17)
• InChIKey: YMFVMLKBIKMKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
• Synonyms: (4-Hydroxy-5,7-dimethyl-pyrido[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD02366374
• PubChem SID: 160974676
• PubChem CID: 5395967

CALCULATED PROPERTIES

• Acid pKa: 3.4262383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12502947
• LogD (pH = 7.4): -1.4555792
• Log P: 1.941731
• Molar Refractivity: 69.0806 cm^3
• Polarizability: 25.956938 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false