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

Systemtic Name: 7-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-8-[2-(1-piperidyl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-8-[2-(1-piperidinyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-8-(2-piperidinoethylthio)xanthine Formula: C22H28BrN5O2S MolecularWeight: 506.45902

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CCC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CCC4=CC(=CC=C4)Br

InChI

InChI=1S/C22H28BrN5O2S/c1-25-19-18(20(29)26(2)22(25)30)28(12-9-16-7-6-8-17(23)15-16)21(24-19)31-14-13-27-10-4-3-5-11-27/h6-8,15H,3-5,9-14H2,1-2H3