8-(1,3-benzodioxol-5-ylmethylamino)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(4-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-(piperonylamino)xanthine Formula: C22H20BrN5O4 MolecularWeight: 498.3293

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC4=C(C=C3)OCO4)CC5=CC=C(C=C5)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC4=C(C=C3)OCO4)CC5=CC=C(C=C5)Br

InChI

InChI=1S/C22H20BrN5O4/c1-26-19-18(20(29)27(2)22(26)30)28(11-13-3-6-15(23)7-4-13)21(25-19)24-10-14-5-8-16-17(9-14)32-12-31-16/h3-9H,10-12H2,1-2H3,(H,24,25)