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

Systemtic Name: 8-(4-bromanylphenoxy)-1,7-dimethyl-3-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-bromophenoxy)-1,7-dimethyl-3-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(4-bromophenoxy)-1,7-dimethyl-3-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(4-bromophenoxy)-1,7-dimethyl-3-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-bromophenoxy)-1,7-dimethyl-3-(3-methylbenzyl)xanthine Formula: C21H19BrN4O3 MolecularWeight: 455.30456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(C(=O)N(C2=O)C)N(C(=N3)OC4=CC=C(C=C4)Br)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(C(=O)N(C2=O)C)N(C(=N3)OC4=CC=C(C=C4)Br)C

InChI

InChI=1S/C21H19BrN4O3/c1-13-5-4-6-14(11-13)12-26-18-17(19(27)25(3)21(26)28)24(2)20(23-18)29-16-9-7-15(22)8-10-16/h4-11H,12H2,1-3H3