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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3C)N4C(=CC(=N4)C)C)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3C)N4C(=CC(=N4)C)C)N(C1=O)C

InChI

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