7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[2-oxo-2-(1-piperidinyl)ethyl]thio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-[(2-keto-2-piperidino-ethyl)thio]-1,3-dimethyl-xanthine Formula: C21H24BrN5O3S MolecularWeight: 506.41596

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N3CCCCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H24BrN5O3S/c1-24-18-17(19(29)25(2)21(24)30)27(12-14-7-6-8-15(22)11-14)20(23-18)31-13-16(28)26-9-4-3-5-10-26/h6-8,11H,3-5,9-10,12-13H2,1-2H3