1-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 3,7-dibenzyl-1-[2-(4-bromophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 1-[2-(4-bromophenyl)-2-oxoethyl]-3,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 3,7-dibenzyl-1-[2-(4-bromophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3,7-dibenzyl-1-[2-(4-bromophenyl)-2-keto-ethyl]xanthine Formula: C27H21BrN4O3 MolecularWeight: 529.38464

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(C=C5)Br

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC=C(C=C5)Br

InChI

InChI=1S/C27H21BrN4O3/c28-22-13-11-21(12-14-22)23(33)17-32-26(34)24-25(29-18-30(24)15-19-7-3-1-4-8-19)31(27(32)35)16-20-9-5-2-6-10-20/h1-14,18H,15-17H2