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

Systemtic Name: 3-butyl-7-ethyl-8-[[1-(thiophen-2-ylmethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[1-(2-thienylmethyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[1-(thiophen-2-ylmethyl)-5-tetrazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[1-(2-thenyl)tetrazol-5-yl]thio]methyl]xanthine Formula: C18H22N8O2S2 MolecularWeight: 446.54968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3CC4=CC=CS4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3CC4=CC=CS4)CC

InChI

InChI=1S/C18H22N8O2S2/c1-3-5-8-25-15-14(16(27)20-17(25)28)24(4-2)13(19-15)11-30-18-21-22-23-26(18)10-12-7-6-9-29-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,27,28)