7-[(3-bromophenyl)methyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(1-piperidyl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(1-piperidinyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-(2-piperidinoethylthio)xanthine Formula: C20H24BrN5O2S MolecularWeight: 478.40586

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCN3CCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCN3CCCCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C20H24BrN5O2S/c1-24-17-16(18(27)23-19(24)28)26(13-14-6-5-7-15(21)12-14)20(22-17)29-11-10-25-8-3-2-4-9-25/h5-7,12H,2-4,8-11,13H2,1H3,(H,23,27,28)