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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)OC4=CC=CC=C4Br)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)OC4=CC=CC=C4Br)N(C2=O)C

InChI

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