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

Systemtic Name: 7-heptyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-heptyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-heptyl-3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-heptyl-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-heptyl-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C21H25N5O5S MolecularWeight: 459.5187

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C21H25N5O5S/c1-3-4-5-6-7-12-25-17-18(24(2)20(29)23-19(17)28)22-21(25)32-13-16(27)14-8-10-15(11-9-14)26(30)31/h8-11H,3-7,12-13H2,1-2H3,(H,23,28,29)