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

Systemtic Name: 3-butyl-7-methyl-8-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 8-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]methyl]purine-2,6-dione IUPAC Name: 8-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[(5-benzyl-1,3,4-oxadiazol-2-yl)thio]methyl]-3-butyl-7-methyl-xanthine Formula: C20H22N6O3S MolecularWeight: 426.49208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)CC4=CC=CC=C4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(O3)CC4=CC=CC=C4)C

InChI

InChI=1S/C20H22N6O3S/c1-3-4-10-26-17-16(18(27)22-19(26)28)25(2)14(21-17)12-30-20-24-23-15(29-20)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,22,27,28)