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

Systemtic Name: 3-methyl-8-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-nonyl-purine-2,6-dione Openeye Name: 3-methyl-8-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-7-nonyl-purine-2,6-dione CAS Name: 3-methyl-8-[[2-(3-nitrophenyl)-2-oxoethyl]thio]-7-nonylpurine-2,6-dione IUPAC Name: 3-methyl-8-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-7-nonylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(3-nitrophenyl)ethyl]thio]-3-methyl-7-nonyl-xanthine Formula: C23H29N5O5S MolecularWeight: 487.57186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCN1C2=C(N=C1SCC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCN1C2=C(N=C1SCC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C23H29N5O5S/c1-3-4-5-6-7-8-9-13-27-19-20(26(2)22(31)25-21(19)30)24-23(27)34-15-18(29)16-11-10-12-17(14-16)28(32)33/h10-12,14H,3-9,13,15H2,1-2H3,(H,25,30,31)