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

• ChemBase ID: 233790
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c12c(c(=O)[nH]c(=O)n1CCC)n(c(n2)CCC(=O)O)CCCC
• Canonical SMILES: CCCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CCC
• InChI: InChI=1S/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)
• InChIKey: AZSRKOPFSMYYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262951
• PubChem SID: 164289700
• PubChem CID: 3815432

CALCULATED PROPERTIES

• Acid pKa: 3.90698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21721081
• LogD (pH = 7.4): -1.8340701
• Log P: 1.3818352
• Molar Refractivity: 83.4147 cm^3
• Polarizability: 31.273561 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.504

Product Information

• Purity: 95%