8-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione

Systemtic Name: 8-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione Openeye Name: 8-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione CAS Name: 8-[[1-[(3-bromophenyl)methyl]-2-benzimidazolyl]thio]-1,3,7-trimethylpurine-2,6-dione IUPAC Name: 8-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]sulfanyl-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[[1-(3-bromobenzyl)benzimidazol-2-yl]thio]-1,3,7-trimethyl-xanthine Formula: C22H19BrN6O2S MolecularWeight: 511.39426

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3CC5=CC(=CC=C5)Br)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3CC5=CC(=CC=C5)Br)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H19BrN6O2S/c1-26-17-18(27(2)22(31)28(3)19(17)30)25-20(26)32-21-24-15-9-4-5-10-16(15)29(21)12-13-7-6-8-14(23)11-13/h4-11H,12H2,1-3H3