3-butyl-7-ethyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]xanthine Formula: C18H21N7O2S MolecularWeight: 399.47004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C4N3C=CC=C4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C4N3C=CC=C4)CC

InChI

InChI=1S/C18H21N7O2S/c1-3-5-9-25-15-14(16(26)20-17(25)27)23(4-2)13(19-15)11-28-18-22-21-12-8-6-7-10-24(12)18/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,26,27)