7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione Openeye Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(3-methyl-5-nitro-4-imidazolyl)thio]purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione Traditional Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-[(3-methyl-5-nitro-imidazol-4-yl)thio]xanthine Formula: C14H14ClN7O4S MolecularWeight: 411.82346

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SC3=C(N=CN3C)[N+](=O)[O-])N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C/CN1C2=C(N=C1SC3=C(N=CN3C)[N+](=O)[O-])N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C14H14ClN7O4S/c1-7(15)4-5-21-8-9(20(3)13(24)18-11(8)23)17-14(21)27-12-10(22(25)26)16-6-19(12)2/h4,6H,5H2,1-3H3,(H,18,23,24)/b7-4-