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

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(1-piperidyl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[2-(1-piperidinyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-dimethyl-8-(2-piperidinoethylthio)xanthine Formula: C21H26BrN5O2S MolecularWeight: 492.43244

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H26BrN5O2S/c1-24-18-17(19(28)25(2)21(24)29)27(14-15-7-6-8-16(22)13-15)20(23-18)30-12-11-26-9-4-3-5-10-26/h6-8,13H,3-5,9-12,14H2,1-2H3