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

Systemtic Name: 3-butyl-8-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]-7-ethyl-xanthine Formula: C22H26ClN7O2S MolecularWeight: 488.00554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=C(C=C4)Cl)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=C(C=C4)Cl)CC

InChI

InChI=1S/C22H26ClN7O2S/c1-4-7-12-30-19-17(20(31)25-21(30)32)28(5-2)16(24-19)13-33-22-27-26-18(29(22)6-3)14-8-10-15(23)11-9-14/h8-11H,4-7,12-13H2,1-3H3,(H,25,31,32)