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

Systemtic Name: 8-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio]methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio]methyl]-3-butyl-7-methyl-xanthine Formula: C20H20N6O5S MolecularWeight: 456.475

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)C4=CC5=C(C=C4)OCO5)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)C4=CC5=C(C=C4)OCO5)C

InChI

InChI=1S/C20H20N6O5S/c1-3-4-7-26-16-15(17(27)22-19(26)28)25(2)14(21-16)9-32-20-24-23-18(31-20)11-5-6-12-13(8-11)30-10-29-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,22,27,28)