3-butyl-7-(2-methylpropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-(2-methylpropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione Openeye Name: 8-(4-allyloxyphenyl)-3-butyl-7-isobutyl-purine-2,6-dione CAS Name: 3-butyl-7-(2-methylpropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione IUPAC Name: 3-butyl-7-(2-methylpropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione Traditional Name: 8-(4-allyloxyphenyl)-3-butyl-7-isobutyl-xanthine Formula: C22H28N4O3 MolecularWeight: 396.48272

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)OCC=C)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(C=C3)OCC=C)CC(C)C

InChI

InChI=1S/C22H28N4O3/c1-5-7-12-25-20-18(21(27)24-22(25)28)26(14-15(3)4)19(23-20)16-8-10-17(11-9-16)29-13-6-2/h6,8-11,15H,2,5,7,12-14H2,1,3-4H3,(H,24,27,28)