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

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-piperidin-1-ylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(1-piperidyl)propylsulfanyl]purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(1-piperidinyl)propylthio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-piperidin-1-ylpropylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-dimethyl-8-(3-piperidinopropylthio)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)SCCCN3CCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCCN3CCCCC3)CC4=CC(=CC=C4)Br

InChI

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