3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid

• ChemBase ID: 232765
• Molecular Formular: C15H22N4O5
• Molecular Mass: 338.35898
• Monoisotopic Mass: 338.15901982
• SMILES: c12c(c(=O)[nH]c(=O)n1CC(C)C)n(c(n2)CCC(=O)O)CCOC
• Canonical SMILES: COCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C
• InChI: InChI=1S/C15H22N4O5/c1-9(2)8-19-13-12(14(22)17-15(19)23)18(6-7-24-3)10(16-13)4-5-11(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H,17,22,23)
• InChIKey: FYJHLUIRIJDHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid
• IUPAC Traditional name: 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxo-1H-purin-8-yl]propanoic acid
• Synonyms: 3-[3-isobutyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]propanoic acid

Database IDs

• MDL Number: MFCD05263125
• PubChem SID: 164288675
• PubChem CID: 2997801

CALCULATED PROPERTIES

• Acid pKa: 3.6926386
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4300663
• LogD (pH = 7.4): -2.9384747
• Log P: 0.3759335
• Molar Refractivity: 85.0562 cm^3
• Polarizability: 32.022923 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%