3-(2,6-dimethylphenyl)-7-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

Systemtic Name: 3-(2,6-dimethylphenyl)-7-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione Openeye Name: 3-(2,6-dimethylphenyl)-7-(o-tolylmethyl)-1-(tetrahydrofuran-2-ylmethyl)purine-2,6-dione CAS Name: 3-(2,6-dimethylphenyl)-7-[(2-methylphenyl)methyl]-1-(2-oxolanylmethyl)purine-2,6-dione IUPAC Name: 3-(2,6-dimethylphenyl)-7-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione Traditional Name: 3-(2,6-dimethylphenyl)-7-(2-methylbenzyl)-1-(tetrahydrofurfuryl)xanthine Formula: C26H28N4O3 MolecularWeight: 444.52552

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)N2C3=C(C(=O)N(C2=O)CC4CCCO4)N(C=N3)CC5=CC=CC=C5C

Isomeric SMILES

CC1=C(C(=CC=C1)C)N2C3=C(C(=O)N(C2=O)CC4CCCO4)N(C=N3)CC5=CC=CC=C5C

InChI

InChI=1S/C26H28N4O3/c1-17-8-4-5-11-20(17)14-28-16-27-24-23(28)25(31)29(15-21-12-7-13-33-21)26(32)30(24)22-18(2)9-6-10-19(22)3/h4-6,8-11,16,21H,7,12-15H2,1-3H3