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

Systemtic Name: 3-butyl-7-ethyl-8-[[1-(2-methylpropyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(1-isobutyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[1-(2-methylpropyl)-5-tetrazolyl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(1-isobutyltetrazol-5-yl)thio]methyl]xanthine Formula: C17H26N8O2S MolecularWeight: 406.50574

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3CC(C)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=NN3CC(C)C)CC

InChI

InChI=1S/C17H26N8O2S/c1-5-7-8-24-14-13(15(26)19-16(24)27)23(6-2)12(18-14)10-28-17-20-21-22-25(17)9-11(3)4/h11H,5-10H2,1-4H3,(H,19,26,27)