4-[3-[6-oxidanylidene-1-(phenylmethyl)purin-9-yl]propanoylamino]benzoic acid

Systemtic Name: 4-[3-[6-oxidanylidene-1-(phenylmethyl)purin-9-yl]propanoylamino]benzoic acid Openeye Name: 4-[3-(1-benzyl-6-oxo-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[1-oxo-3-[6-oxo-1-(phenylmethyl)-9-purinyl]propyl]amino]benzoic acid IUPAC Name: 4-[3-(1-benzyl-6-oxopurin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[3-(1-benzyl-6-keto-purin-9-yl)propanoylamino]benzoic acid Formula: C22H19N5O4 MolecularWeight: 417.41736

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=CN3CCC(=O)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=CN3CCC(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C22H19N5O4/c28-18(25-17-8-6-16(7-9-17)22(30)31)10-11-26-13-23-19-20(26)24-14-27(21(19)29)12-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,25,28)(H,30,31)