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

Systemtic Name: 3-[7-butyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-(7-butyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: 3-[(7-butyl-3-methyl-2,6-dioxo-8-purinyl)thio]propanoate IUPAC Name: 3-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoate Traditional Name: 3-[(7-butyl-2,6-diketo-3-methyl-purin-8-yl)thio]propionate Formula: C13H17N4O4S- MolecularWeight: 325.36348

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C13H18N4O4S/c1-3-4-6-17-9-10(16(2)12(21)15-11(9)20)14-13(17)22-7-5-8(18)19/h3-7H2,1-2H3,(H,18,19)(H,15,20,21)/p-1