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

Systemtic Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(2-pyridylmethylamino)purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(2-pyridinylmethylamino)purine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-3,7-dimethyl-8-(2-pyridylmethylamino)xanthine Formula: C20H19BrN6O2 MolecularWeight: 455.30786

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCC3=CC=CC=N3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Br)C

Isomeric SMILES

CN1C2=C(N=C1NCC3=CC=CC=N3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Br)C

InChI

InChI=1S/C20H19BrN6O2/c1-25-16-17(24-19(25)23-11-15-8-3-4-9-22-15)26(2)20(29)27(18(16)28)12-13-6-5-7-14(21)10-13/h3-10H,11-12H2,1-2H3,(H,23,24)