1,3-dimethyl-7-(phenylmethyl)-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylthio)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethylthio)xanthine Formula: C16H15N8O2S- MolecularWeight: 383.4077

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=NN=N[N-]3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=NN=N[N-]3)CC4=CC=CC=C4

InChI

InChI=1S/C16H15N8O2S/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/q-1