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

Systemtic Name: 3-butyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-methyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]methyl]-7-propyl-xanthine Formula: C21H27N7O3S MolecularWeight: 457.54918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N7O3S/c1-5-7-10-28-18-16(19(29)23-20(28)30)27(9-6-2)15(22-18)12-32-21-25-24-17(26(21)4)14-8-11-31-13(14)3/h8,11H,5-7,9-10,12H2,1-4H3,(H,23,29,30)