2-[7-[(E)-3-chloranylbut-2-enyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[7-[(E)-3-chloranylbut-2-enyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylacetate CAS Name: 2-[[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxo-8-purinyl]thio]acetate IUPAC Name: 2-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[7-[(E)-3-chlorobut-2-enyl]-2,6-diketo-3-methyl-purin-8-yl]thio]acetate Formula: C12H12ClN4O4S- MolecularWeight: 343.76608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCC(=O)[O-])N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C12H13ClN4O4S/c1-6(13)3-4-17-8-9(14-12(17)22-5-7(18)19)16(2)11(21)15-10(8)20/h3H,4-5H2,1-2H3,(H,18,19)(H,15,20,21)/p-1/b6-3+