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

• ChemBase ID: 221209
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(n3c(n1)N(CC3)CCCc1ccccc1)c(=O)n(c(=O)n2C)C
• Canonical SMILES: Cn1c(=O)n(C)c(=O)c2c1nc1n2CCN1CCCc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-20-15-14(16(24)21(2)18(20)25)23-12-11-22(17(23)19-15)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
• InChIKey: GIODACRCDNOSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277119
• PubChem CID: 42507353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5328262
• LogD (pH = 7.4): 2.5328264
• Log P: 2.5328264
• Molar Refractivity: 95.7327 cm^3
• Polarizability: 35.062202 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds