1,3-dimethyl-7-(2-phenylsulfanylethyl)-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(2-phenylsulfanylethyl)-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(2-phenylsulfanylethyl)-8-(1-piperidyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-(phenylthio)ethyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(2-phenylsulfanylethyl)-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-(phenylthio)ethyl]-8-piperidino-xanthine Formula: C20H25N5O2S MolecularWeight: 399.5098

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CCSC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2S/c1-22-17-16(18(26)23(2)20(22)27)25(13-14-28-15-9-5-3-6-10-15)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3