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

Systemtic Name: 3-butyl-7-cyclopentyl-1-[3-(3-ethanoylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 1-[3-(3-acetylphenoxy)-2-hydroxy-propyl]-3-butyl-7-cyclopentyl-purine-2,6-dione CAS Name: 1-[3-(3-acetylphenoxy)-2-hydroxypropyl]-3-butyl-7-cyclopentylpurine-2,6-dione IUPAC Name: 1-[3-(3-acetylphenoxy)-2-hydroxypropyl]-3-butyl-7-cyclopentylpurine-2,6-dione Traditional Name: 1-[3-(3-acetylphenoxy)-2-hydroxy-propyl]-3-butyl-7-cyclopentyl-xanthine Formula: C25H32N4O5 MolecularWeight: 468.54538

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N4O5/c1-3-4-12-27-23-22(29(16-26-23)19-9-5-6-10-19)24(32)28(25(27)33)14-20(31)15-34-21-11-7-8-18(13-21)17(2)30/h7-8,11,13,16,19-20,31H,3-6,9-10,12,14-15H2,1-2H3