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

Systemtic Name: 1,3-dimethyl-7-[2-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[4-[3-(phenylthio)propyl]-1-piperazinyl]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-[4-[3-(phenylthio)propyl]piperazino]ethyl]xanthine Formula: C22H30N6O2S MolecularWeight: 442.5776

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CCCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CCCSC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O2S/c1-24-20-19(21(29)25(2)22(24)30)28(17-23-20)15-14-27-12-10-26(11-13-27)9-6-16-31-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3