1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

Systemtic Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-pyridylmethoxy)purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-pyridinylmethoxy)purine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3,7-dimethyl-8-(3-pyridylmethoxy)xanthine Formula: C20H18BrN5O3 MolecularWeight: 456.29262

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1OCC3=CN=CC=C3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

Isomeric SMILES

CN1C2=C(N=C1OCC3=CN=CC=C3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)Br)C

InChI

InChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3