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

Systemtic Name: 3-butyl-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-cyclopropyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[4-cyclopropyl-5-(2-thenyl)-1,2,4-triazol-3-yl]thio]methyl]-7-ethyl-xanthine Formula: C22H27N7O2S2 MolecularWeight: 485.62548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)CC5=CC=CS5)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)CC5=CC=CS5)CC

InChI

InChI=1S/C22H27N7O2S2/c1-3-5-10-28-19-18(20(30)24-21(28)31)27(4-2)17(23-19)13-33-22-26-25-16(29(22)14-8-9-14)12-15-7-6-11-32-15/h6-7,11,14H,3-5,8-10,12-13H2,1-2H3,(H,24,30,31)