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

Systemtic Name: 1,3-dimethyl-7-[6-[4-(4-phenylsulfanylbutyl)piperazin-1-yl]hexyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[6-[4-(4-phenylsulfanylbutyl)piperazin-1-yl]hexyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[6-[4-[4-(phenylthio)butyl]-1-piperazinyl]hexyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[6-[4-(4-phenylsulfanylbutyl)piperazin-1-yl]hexyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[6-[4-[4-(phenylthio)butyl]piperazino]hexyl]xanthine Formula: C27H40N6O2S MolecularWeight: 512.7105

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCCN3CCN(CC3)CCCCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCCN3CCN(CC3)CCCCSC4=CC=CC=C4

InChI

InChI=1S/C27H40N6O2S/c1-29-25-24(26(34)30(2)27(29)35)33(22-28-25)16-9-4-3-8-14-31-17-19-32(20-18-31)15-10-11-21-36-23-12-6-5-7-13-23/h5-7,12-13,22H,3-4,8-11,14-21H2,1-2H3