8-bromanyl-1,3-dimethyl-7-[[4-(4-methylphenoxy)phenyl]methyl]purine-2,6-dione

Systemtic Name: 8-bromanyl-1,3-dimethyl-7-[[4-(4-methylphenoxy)phenyl]methyl]purine-2,6-dione Openeye Name: 8-bromo-1,3-dimethyl-7-[[4-(4-methylphenoxy)phenyl]methyl]purine-2,6-dione CAS Name: 8-bromo-1,3-dimethyl-7-[[4-(4-methylphenoxy)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-bromo-1,3-dimethyl-7-[[4-(4-methylphenoxy)phenyl]methyl]purine-2,6-dione Traditional Name: 8-bromo-1,3-dimethyl-7-[4-(4-methylphenoxy)benzyl]xanthine Formula: C21H19BrN4O3 MolecularWeight: 455.30456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OC2=CC=C(C=C2)CN3C4=C(N=C3Br)N(C(=O)N(C4=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)OC2=CC=C(C=C2)CN3C4=C(N=C3Br)N(C(=O)N(C4=O)C)C

InChI

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