4-[3-(6-oxo-6,9-dihydro-3H-purin-9-yl)propanamido]benzoic acid

• ChemBase ID: 128044
• Molecular Formular: C15H13N5O4
• Molecular Mass: 327.29482
• Monoisotopic Mass: 327.09675392
• SMILES: c1cc(ccc1C(=O)O)NC(=O)CCn1cnc2c1[nH]cnc2=O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CCn1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
• InChIKey: JMPOIZCOJJMTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6-oxo-6,9-dihydro-3H-purin-9-yl)propanamido]benzoic acid
• IUPAC Traditional name: leteprinim
• Synonyms: Leteprinim

Database IDs

• CAS Number: 138117-50-7
• PubChem SID: 162222360
• PubChem CID: 132123
• Chemspider ID: 116710
• Unique Ingredient Identifier: NBY3IU407M
• Wikipedia Title: Leteprinim

CALCULATED PROPERTIES

• Acid pKa: 4.1877356
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.74239665
• LogD (pH = 7.4): -2.940069
• Log P: 0.36388463
• Molar Refractivity: 85.5163 cm^3
• Polarizability: 30.795664 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true