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

Systemtic Name: 3-butyl-7-methyl-8-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]thio]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(N3C)C4=CC(=CC=C4)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4=CC(=CC=C4)C)C

InChI

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