3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-hydroxy-propyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-hydroxypropyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-hydroxypropyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[3-(4-ethylphenoxy)-2-hydroxy-propyl]xanthine Formula: C25H34N4O4 MolecularWeight: 454.56186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=CC=C(C=C3)CC)O)N(C=N2)C4CCCC4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=CC=C(C=C3)CC)O)N(C=N2)C4CCCC4

InChI

InChI=1S/C25H34N4O4/c1-3-5-14-27-23-22(29(17-26-23)19-8-6-7-9-19)24(31)28(25(27)32)15-20(30)16-33-21-12-10-18(4-2)11-13-21/h10-13,17,19-20,30H,3-9,14-16H2,1-2H3