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

Systemtic Name: 3-[3-methyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]sulfanylpropanoate Openeye Name: 3-(7-isopropyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: 3-[(3-methyl-2,6-dioxo-7-propan-2-yl-8-purinyl)thio]propanoate IUPAC Name: 3-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylpropanoate Traditional Name: 3-[(7-isopropyl-2,6-diketo-3-methyl-purin-8-yl)thio]propionate Formula: C12H15N4O4S- MolecularWeight: 311.3369

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C12H16N4O4S/c1-6(2)16-8-9(15(3)11(20)14-10(8)19)13-12(16)21-5-4-7(17)18/h6H,4-5H2,1-3H3,(H,17,18)(H,14,19,20)/p-1