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

Systemtic Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C16H20F3N7O2S MolecularWeight: 431.43591

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C(F)(F)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C(F)(F)F)CC

InChI

InChI=1S/C16H20F3N7O2S/c1-4-6-7-26-11-10(12(27)21-14(26)28)25(5-2)9(20-11)8-29-15-23-22-13(24(15)3)16(17,18)19/h4-8H2,1-3H3,(H,21,27,28)