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

Systemtic Name: 3-butyl-8-[[5-(5-chloranyl-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-7-ethyl-xanthine Formula: C21H24ClN7O3S MolecularWeight: 489.97836

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C4=C(C=CC(=C4)Cl)OC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C4=C(C=CC(=C4)Cl)OC)CC

InChI

InChI=1S/C21H24ClN7O3S/c1-4-6-9-29-18-16(19(30)25-21(29)31)28(5-2)15(23-18)11-33-20-24-17(26-27-20)13-10-12(22)7-8-14(13)32-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,24,26,27)(H,25,30,31)