7-[(3-bromophenyl)methyl]-3-methyl-2-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-9H-purine-6,8-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-2-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-9H-purine-6,8-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-2-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-9H-purine-6,8-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-2-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-9H-purine-6,8-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-9H-purine-6,8-dione Traditional Name: 7-(3-bromobenzyl)-2-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-9H-purine-6,8-quinone Formula: C21H16BrN5O5S MolecularWeight: 530.35124

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N2)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N2)CC4=CC(=CC=C4)Br

InChI

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