1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[2-(2-methyl-5-nitro-1-imidazolyl)ethylthio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylthio]xanthine Formula: C16H19N7O4S MolecularWeight: 405.43156

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(N1CCSC2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=NC=C(N1CCSC2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)C)[N+](=O)[O-]

InChI

InChI=1S/C16H19N7O4S/c1-5-6-22-12-13(19(3)16(25)20(4)14(12)24)18-15(22)28-8-7-21-10(2)17-9-11(21)23(26)27/h5,9H,1,6-8H2,2-4H3