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

Systemtic Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-xanthine Formula: C22H25N7O2S MolecularWeight: 451.5446

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C5CC5)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C5CC5)C

InChI

InChI=1S/C22H25N7O2S/c1-3-4-12-28-19-17(20(30)24-21(28)31)27(2)16(23-19)13-32-22-26-25-18(14-10-11-14)29(22)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H,24,30,31)