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

• ChemBase ID: 191957
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCCOC)c1ccccc1)CC
• Canonical SMILES: COCCCn1c2nc3c(n2c(c1c1ccccc1)CC)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C21H25N5O3/c1-5-15-16(14-10-7-6-8-11-14)25(12-9-13-29-4)20-22-18-17(26(15)20)19(27)24(3)21(28)23(18)2/h6-8,10-11H,5,9,12-13H2,1-4H3
• InChIKey: OLDFWLJRFDSHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-8-(3-methoxypropyl)-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-methoxypropyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164247867
• PubChem CID: 3644241

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4805973
• LogD (pH = 7.4): 1.4806
• Log P: 1.4806
• Molar Refractivity: 122.6735 cm^3
• Polarizability: 42.352455 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds