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

Systemtic Name: 7-butyl-8-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)thio]methyl]xanthine Formula: C25H30N6O3S MolecularWeight: 494.6091

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(O4)C5CCCCC5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(O4)C5CCCCC5

InChI

InChI=1S/C25H30N6O3S/c1-2-3-14-30-19(16-35-25-29-28-23(34-25)18-12-8-5-9-13-18)26-21-20(30)22(32)27-24(33)31(21)15-17-10-6-4-7-11-17/h4,6-7,10-11,18H,2-3,5,8-9,12-16H2,1H3,(H,27,32,33)