3-butyl-7-ethyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(1H-1,2,4-triazol-5-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(1H-1,2,4-triazol-5-ylthio)methyl]xanthine Formula: C14H19N7O2S MolecularWeight: 349.41136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NN3)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NN3)CC

InChI

InChI=1S/C14H19N7O2S/c1-3-5-6-21-11-10(12(22)18-14(21)23)20(4-2)9(17-11)7-24-13-15-8-16-19-13/h8H,3-7H2,1-2H3,(H,15,16,19)(H,18,22,23)