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

Systemtic Name: 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-(3,5-diethyl-1-pyrazolyl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylbenzyl)xanthine Formula: C21H24N6O2 MolecularWeight: 392.45426

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C)CC

InChI

InChI=1S/C21H24N6O2/c1-5-15-11-16(6-2)27(24-15)20-22-18-17(19(28)23-21(29)25(18)4)26(20)12-14-10-8-7-9-13(14)3/h7-11H,5-6,12H2,1-4H3,(H,23,28,29)