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

Systemtic Name: 3-butyl-8-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-xanthine Formula: C22H24FN7O2S MolecularWeight: 469.535063

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)C5=CC=CC=C5F)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)C5=CC=CC=C5F)C

InChI

InChI=1S/C22H24FN7O2S/c1-3-4-11-29-19-17(20(31)25-21(29)32)28(2)16(24-19)12-33-22-27-26-18(30(22)13-9-10-13)14-7-5-6-8-15(14)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,31,32)