1,3-dimethyl-7-[[4-(3-phenylsulfanylpropyl)piperazin-1-yl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[[4-(3-phenylsulfanylpropyl)piperazin-1-yl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[[4-(3-phenylsulfanylpropyl)piperazin-1-yl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[[4-[3-(phenylthio)propyl]-1-piperazinyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[[4-(3-phenylsulfanylpropyl)piperazin-1-yl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[[4-[3-(phenylthio)propyl]piperazino]methyl]xanthine Formula: C21H28N6O2S MolecularWeight: 428.55102

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCN(CC3)CCCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCN(CC3)CCCSC4=CC=CC=C4

InChI

InChI=1S/C21H28N6O2S/c1-23-19-18(20(28)24(2)21(23)29)27(15-22-19)16-26-12-10-25(11-13-26)9-6-14-30-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3