1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)thio]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Traditional Name: 1,3,7-trimethyl-8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)thio]xanthine Formula: C11H12N8O4S MolecularWeight: 352.32918

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SC3=NC(=NN3C)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SC3=NC(=NN3C)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C11H12N8O4S/c1-15-5-6(16(2)11(21)17(3)7(5)20)12-9(15)24-10-13-8(19(22)23)14-18(10)4/h1-4H3