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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C21H16BrN5O5S MolecularWeight: 530.35124

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H16BrN5O5S/c1-25-18-17(19(29)24-20(25)30)26(10-12-3-2-4-14(22)9-12)21(23-18)33-11-16(28)13-5-7-15(8-6-13)27(31)32/h2-9H,10-11H2,1H3,(H,24,29,30)