8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(1,3-benzodioxol-5-yloxy)-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C22H20N4O5 MolecularWeight: 420.418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2OC4=CC5=C(C=C4)OCO5)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2OC4=CC5=C(C=C4)OCO5)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H20N4O5/c1-13-4-6-14(7-5-13)11-26-18-19(24(2)22(28)25(3)20(18)27)23-21(26)31-15-8-9-16-17(10-15)30-12-29-16/h4-10H,11-12H2,1-3H3