1,3,7-trimethyl-8-[2-oxidanylidene-2-[4-(phenylmethyl)piperidin-1-yl]ethyl]sulfanyl-purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[2-oxidanylidene-2-[4-(phenylmethyl)piperidin-1-yl]ethyl]sulfanyl-purine-2,6-dione Openeye Name: 8-[2-(4-benzyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-1,3,7-trimethyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]thio]purine-2,6-dione IUPAC Name: 8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[[2-(4-benzylpiperidino)-2-keto-ethyl]thio]-1,3,7-trimethyl-xanthine Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C22H27N5O3S/c1-24-18-19(25(2)22(30)26(3)20(18)29)23-21(24)31-14-17(28)27-11-9-16(10-12-27)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3