1-(6-oxidanylidene-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylic acid

Systemtic Name: 1-(6-oxidanylidene-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylic acid Openeye Name: 1-(6-oxo-1,3-dipropyl-2-thioxo-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylic acid CAS Name: 1-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-4-bicyclo[2.2.2]octanecarboxylic acid IUPAC Name: 1-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylic acid Traditional Name: 1-(6-keto-1,3-dipropyl-2-thioxo-7H-purin-8-yl)bicyclo[2.2.2]octane-4-carboxylic acid Formula: C20H28N4O3S MolecularWeight: 404.52632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=S)CCC)NC(=N2)C34CCC(CC3)(CC4)C(=O)O

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=S)CCC)NC(=N2)C34CCC(CC3)(CC4)C(=O)O

InChI

InChI=1S/C20H28N4O3S/c1-3-11-23-14-13(15(25)24(12-4-2)18(23)28)21-16(22-14)19-5-8-20(9-6-19,10-7-19)17(26)27/h3-12H2,1-2H3,(H,21,22)(H,26,27)