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

Systemtic Name: 3-butyl-7-cyclopentyl-1-[2-oxidanyl-3-(2,3,6-trimethylphenoxy)propyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]xanthine Formula: C26H36N4O4 MolecularWeight: 468.58844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H36N4O4/c1-5-6-13-28-24-22(30(16-27-24)20-9-7-8-10-20)25(32)29(26(28)33)14-21(31)15-34-23-18(3)12-11-17(2)19(23)4/h11-12,16,20-21,31H,5-10,13-15H2,1-4H3