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

Systemtic Name: 3-butyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-xanthine Formula: C21H25N7O2S MolecularWeight: 439.5339

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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=CC=C4)C

Isomeric SMILES

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

InChI

InChI=1S/C21H25N7O2S/c1-4-6-12-28-18-16(19(29)23-20(28)30)26(3)15(22-18)13-31-21-25-24-17(27(21)5-2)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3,(H,23,29,30)