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

Systemtic Name: 3-[7-[(E)-but-2-enyl]-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[7-[(E)-but-2-enyl]-3-methyl-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[7-[(E)-but-2-enyl]-3-methyl-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[7-[(E)-but-2-enyl]-2,6-diketo-3-methyl-purin-8-yl]thio]propionate Formula: C13H15N4O4S- MolecularWeight: 323.3476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N4O4S/c1-3-4-6-17-9-10(16(2)12(21)15-11(9)20)14-13(17)22-7-5-8(18)19/h3-4H,5-7H2,1-2H3,(H,18,19)(H,15,20,21)/p-1/b4-3+