6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 192262
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCCO)c1ccccc1)CC
• Canonical SMILES: OCCCn1c2nc3c(n2c(c1c1ccccc1)CC)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C20H23N5O3/c1-4-14-15(13-9-6-5-7-10-13)24(11-8-12-26)19-21-17-16(25(14)19)18(27)23(3)20(28)22(17)2/h5-7,9-10,26H,4,8,11-12H2,1-3H3
• InChIKey: MGUJBNOCMOMULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164248172
• PubChem CID: 3606249

CALCULATED PROPERTIES

• Acid pKa: 15.922985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90229726
• LogD (pH = 7.4): 0.90229994
• Log P: 0.9023
• Molar Refractivity: 117.9223 cm^3
• Polarizability: 40.441998 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds