1-[(3-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[(3-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(3-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(3-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(3-chlorophenyl)methyl]-8-(3,4-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(3-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-xanthine Formula: C22H21ClN4O3 MolecularWeight: 424.88014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC(=CC=C4)Cl)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC(=CC=C4)Cl)C

InChI

InChI=1S/C22H21ClN4O3/c1-13-8-9-17(10-14(13)2)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-6-5-7-16(23)11-15/h5-11H,12H2,1-4H3