8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-[(2-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3,5-diethyl-1-pyrazolyl)-3,7-dimethyl-1-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(2-methylbenzyl)xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4C)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4C)CC

InChI

InChI=1S/C22H26N6O2/c1-6-16-12-17(7-2)28(24-16)21-23-19-18(25(21)4)20(29)27(22(30)26(19)5)13-15-11-9-8-10-14(15)3/h8-12H,6-7,13H2,1-5H3