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

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[[2-(4-nitrophenyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-[(Z)-3-chlorobut-2-enyl]-8-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-3-methyl-xanthine Formula: C18H16ClN5O5S MolecularWeight: 449.86814

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C/CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C18H16ClN5O5S/c1-10(19)7-8-23-14-15(22(2)17(27)21-16(14)26)20-18(23)30-9-13(25)11-3-5-12(6-4-11)24(28)29/h3-7H,8-9H2,1-2H3,(H,21,26,27)/b10-7-