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

Systemtic Name: 7-butyl-8-[(1-ethyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-ethyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-ethyl-5-tetrazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-ethyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-ethyltetrazol-5-yl)thio]methyl]xanthine Formula: C20H24N8O2S MolecularWeight: 440.52196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4CC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4CC

InChI

InChI=1S/C20H24N8O2S/c1-3-5-11-26-15(13-31-20-23-24-25-28(20)4-2)21-17-16(26)18(29)22-19(30)27(17)12-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,29,30)