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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]thio]methyl]xanthine Formula: C23H22N6O3S2 MolecularWeight: 494.58918

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(O4)C5=CC=CS5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(O4)C5=CC=CS5

InChI

InChI=1S/C23H22N6O3S2/c1-2-3-11-28-17(14-34-23-27-26-21(32-23)16-10-7-12-33-16)24-19-18(28)20(30)25-22(31)29(19)13-15-8-5-4-6-9-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,25,30,31)