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

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C23H21N5O5S MolecularWeight: 479.50834

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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)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H21N5O5S/c1-14-4-6-15(7-5-14)12-27-19-20(25(2)23(31)26(3)21(19)30)24-22(27)34-13-18(29)16-8-10-17(11-9-16)28(32)33/h4-11H,12-13H2,1-3H3