4-[(6-oxidanylidene-2-propyl-3H-purin-7-yl)methyl]benzoic acid

Systemtic Name: 4-[(6-oxidanylidene-2-propyl-3H-purin-7-yl)methyl]benzoic acid Openeye Name: 4-[(6-oxo-2-propyl-3H-purin-7-yl)methyl]benzoic acid CAS Name: 4-[(6-oxo-2-propyl-3H-purin-7-yl)methyl]benzoic acid IUPAC Name: 4-[(6-oxo-2-propyl-3H-purin-7-yl)methyl]benzoic acid Traditional Name: 4-[(6-keto-2-propyl-3H-purin-7-yl)methyl]benzoic acid Formula: C16H16N4O3 MolecularWeight: 312.32324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=O)C2=C(N1)N=CN2CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCC1=NC(=O)C2=C(N1)N=CN2CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H16N4O3/c1-2-3-12-18-14-13(15(21)19-12)20(9-17-14)8-10-4-6-11(7-5-10)16(22)23/h4-7,9H,2-3,8H2,1H3,(H,22,23)(H,18,19,21)