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

Systemtic Name: 3-[7-[(E)-3-chloranylbut-2-enyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[7-[(E)-3-chlorobut-2-enyl]-2,6-diketo-3-methyl-purin-8-yl]thio]propionate Formula: C13H14ClN4O4S- MolecularWeight: 357.79266

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C13H15ClN4O4S/c1-7(14)3-5-18-9-10(17(2)12(22)16-11(9)21)15-13(18)23-6-4-8(19)20/h3H,4-6H2,1-2H3,(H,19,20)(H,16,21,22)/p-1/b7-3+