1,3-dimethyl-7-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[[4-phenyl-5-(1-piperidyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[[4-phenyl-5-(1-piperidinyl)-1,2,4-triazol-3-yl]thio]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-[(4-phenyl-5-piperidino-1,2,4-triazol-3-yl)thio]ethyl]xanthine Formula: C22H26N8O2S MolecularWeight: 466.55924

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5

InChI

InChI=1S/C22H26N8O2S/c1-26-18-17(19(31)27(2)22(26)32)29(15-23-18)13-14-33-21-25-24-20(28-11-7-4-8-12-28)30(21)16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3