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

Systemtic Name: 3-butyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl]-7-propyl-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=C4)CCC

Isomeric SMILES

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

InChI

InChI=1S/C21H24N6O3S/c1-3-5-12-27-17-16(18(28)23-20(27)29)26(11-4-2)15(22-17)13-31-21-25-24-19(30-21)14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,23,28,29)