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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[[2-(2-pyrrolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl)thio]methyl]xanthine Formula: C23H23N7O3S MolecularWeight: 477.53882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NNC(=C5C=CC=N5)O4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NNC(=C5C=CC=N5)O4

InChI

InChI=1S/C23H23N7O3S/c1-2-3-12-29-17(14-34-23-28-27-21(33-23)16-10-7-11-24-16)25-19-18(29)20(31)26-22(32)30(19)13-15-8-5-4-6-9-15/h4-11,27H,2-3,12-14H2,1H3,(H,26,31,32)