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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-7-(4-methylbenzyl)xanthine Formula: C22H19N5O5S MolecularWeight: 465.48176

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C(=O)NC3=O)C

InChI

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