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

Systemtic Name: 3,7-dimethyl-1-[3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[[4-phenyl-5-(1-piperidyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[[4-phenyl-5-(1-piperidinyl)-1,2,4-triazol-3-yl]thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(4-phenyl-5-piperidino-1,2,4-triazol-3-yl)thio]propyl]xanthine Formula: C23H28N8O2S MolecularWeight: 480.58582

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5

InChI

InChI=1S/C23H28N8O2S/c1-27-16-24-19-18(27)20(32)30(23(33)28(19)2)14-9-15-34-22-26-25-21(29-12-7-4-8-13-29)31(22)17-10-5-3-6-11-17/h3,5-6,10-11,16H,4,7-9,12-15H2,1-2H3