3-(3-butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid

• ChemBase ID: 233789
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCC(=O)O)CCCCC
• Canonical SMILES: CCCCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CCCC
• InChI: InChI=1S/C17H26N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h3-11H2,1-2H3,(H,22,23)(H,19,24,25)
• InChIKey: PTQBZCHWXIGRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoic acid
• IUPAC Traditional name: 3-(3-butyl-2,6-dioxo-7-pentyl-1H-purin-8-yl)propanoic acid
• Synonyms: 3-(3-Butyl-2,6-dioxo-7-pentyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-propionic acid

Database IDs

• MDL Number: MFCD05262961
• PubChem SID: 164289699
• PubChem CID: 3745860

CALCULATED PROPERTIES

• Acid pKa: 3.834483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6019954
• LogD (pH = 7.4): -0.98116887
• Log P: 2.2709725
• Molar Refractivity: 92.6167 cm^3
• Polarizability: 34.924812 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%