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

Systemtic Name: 3-butyl-7-cyclopentyl-1-[3-(2,6-dimethylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[3-(2,6-dimethylphenoxy)-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=C(C=CC=C3C)C)O)N(C=N2)C4CCCC4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=C(C=CC=C3C)C)O)N(C=N2)C4CCCC4

InChI

InChI=1S/C25H34N4O4/c1-4-5-13-27-23-21(29(16-26-23)19-11-6-7-12-19)24(31)28(25(27)32)14-20(30)15-33-22-17(2)9-8-10-18(22)3/h8-10,16,19-20,30H,4-7,11-15H2,1-3H3