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

Systemtic Name: 3,7-dimethyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-3,7-dimethyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-3,7-dimethyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 1-benzyl-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3,7-dimethyl-xanthine Formula: C22H19N5O5S MolecularWeight: 465.48176

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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)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H19N5O5S/c1-24-18-19(25(2)22(30)26(20(18)29)12-14-6-4-3-5-7-14)23-21(24)33-13-17(28)15-8-10-16(11-9-15)27(31)32/h3-11H,12-13H2,1-2H3