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

Systemtic Name: 3-butyl-7-ethyl-8-[[(2Z)-2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[(2Z)-2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[(2Z)-2-(2-pyrrolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[(2Z)-2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[(2Z)-2-pyrrol-2-ylidene-3H-1,3,4-oxadiazol-5-yl]thio]methyl]xanthine Formula: C18H21N7O3S MolecularWeight: 415.46944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=C4C=CC=N4)O3)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN/C(=C/4\C=CC=N4)/O3)CC

InChI

InChI=1S/C18H21N7O3S/c1-3-5-9-25-14-13(15(26)21-17(25)27)24(4-2)12(20-14)10-29-18-23-22-16(28-18)11-7-6-8-19-11/h6-8,22H,3-5,9-10H2,1-2H3,(H,21,26,27)/b16-11-