1,3,7-trimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-1,3,7-trimethyl-xanthine Formula: C16H15N5O5S MolecularWeight: 389.3858

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H15N5O5S/c1-18-12-13(19(2)16(24)20(3)14(12)23)17-15(18)27-8-11(22)9-4-6-10(7-5-9)21(25)26/h4-7H,8H2,1-3H3