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

Systemtic Name: 3-butyl-7-ethyl-8-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(o-tolyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(o-tolyl)-1,3,4-oxadiazol-2-yl]thio]methyl]xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)C4=CC=CC=C4C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)C4=CC=CC=C4C)CC

InChI

InChI=1S/C21H24N6O3S/c1-4-6-11-27-17-16(18(28)23-20(27)29)26(5-2)15(22-17)12-31-21-25-24-19(30-21)14-10-8-7-9-13(14)3/h7-10H,4-6,11-12H2,1-3H3,(H,23,28,29)