1,3-dimethyl-7-(phenylmethyl)-8-(2H-1,2,3,4-tetrazol-5-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-(2H-1,2,3,4-tetrazol-5-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(2H-tetrazol-5-ylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-(2H-tetrazol-5-ylmethylthio)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(2H-tetrazol-5-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(2H-tetrazol-5-ylmethylthio)xanthine Formula: C16H16N8O2S MolecularWeight: 384.41564

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=NNN=N3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=NNN=N3)CC4=CC=CC=C4

InChI

InChI=1S/C16H16N8O2S/c1-22-13-12(14(25)23(2)16(22)26)24(8-10-6-4-3-5-7-10)15(17-13)27-9-11-18-20-21-19-11/h3-7H,8-9H2,1-2H3,(H,18,19,20,21)