3-butyl-7-methyl-8-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-phenyl-5-(1-piperidyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-phenyl-5-(1-piperidinyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[(4-phenyl-5-piperidino-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C24H30N8O2S MolecularWeight: 494.6124

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)N5CCCCC5)C

InChI

InChI=1S/C24H30N8O2S/c1-3-4-15-31-20-19(21(33)26-23(31)34)29(2)18(25-20)16-35-24-28-27-22(30-13-9-6-10-14-30)32(24)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3,(H,26,33,34)