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

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrophenyl)methylthio]purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrophenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(4-nitrobenzyl)thio]xanthine Formula: C17H16ClN5O4S MolecularWeight: 421.85804

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C/CN1C2=C(N=C1SCC3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C17H16ClN5O4S/c1-10(18)7-8-22-13-14(21(2)16(25)20-15(13)24)19-17(22)28-9-11-3-5-12(6-4-11)23(26)27/h3-7H,8-9H2,1-2H3,(H,20,24,25)/b10-7-