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

Systemtic Name: 3-butyl-7-ethyl-8-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(5-methyl-1H-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(5-methyl-1H-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C15H21N7O2S MolecularWeight: 363.43794

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C)CC

InChI

InChI=1S/C15H21N7O2S/c1-4-6-7-22-12-11(13(23)18-15(22)24)21(5-2)10(17-12)8-25-14-16-9(3)19-20-14/h4-8H2,1-3H3,(H,16,19,20)(H,18,23,24)