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

Systemtic Name: 3-butyl-7-propyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-propyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-propyl-8-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-propyl-8-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-propyl-8-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]xanthine Formula: C19H23N7O2S MolecularWeight: 413.49662

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N7O2S/c1-3-5-10-26-16-15(17(27)21-18(26)28)24(9-4-2)14(20-16)12-29-19-23-22-13-8-6-7-11-25(13)19/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,27,28)