3-butyl-8-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-cyclohexyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-cyclohexyl-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[4-cyclohexyl-5-(2-furyl)-1,2,4-triazol-3-yl]thio]methyl]-7-ethyl-xanthine Formula: C24H31N7O3S MolecularWeight: 497.61304

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CCCCC4)C5=CC=CO5)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CCCCC4)C5=CC=CO5)CC

InChI

InChI=1S/C24H31N7O3S/c1-3-5-13-30-21-19(22(32)26-23(30)33)29(4-2)18(25-21)15-35-24-28-27-20(17-12-9-14-34-17)31(24)16-10-7-6-8-11-16/h9,12,14,16H,3-8,10-11,13,15H2,1-2H3,(H,26,32,33)