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

Systemtic Name: 3-methyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C24H23N5O7S MolecularWeight: 525.53372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=CC=C1OCC(CN2C3=C(N=C2SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C(=O)NC3=O)C)O

InChI

InChI=1S/C24H23N5O7S/c1-14-5-3-4-6-19(14)36-12-17(30)11-28-20-21(27(2)23(33)26-22(20)32)25-24(28)37-13-18(31)15-7-9-16(10-8-15)29(34)35/h3-10,17,30H,11-13H2,1-2H3,(H,26,32,33)