2-[6-[(phenylmethyl)amino]purin-9-ium-9-ylidene]ethanoic acid

Systemtic Name: 2-[6-[(phenylmethyl)amino]purin-9-ium-9-ylidene]ethanoic acid Openeye Name: 2-[6-(benzylamino)purin-9-ium-9-ylidene]acetic acid CAS Name: 2-[6-[(phenylmethyl)amino]-9-purin-9-iumylidene]acetic acid IUPAC Name: 2-[6-(benzylamino)purin-9-ium-9-ylidene]acetic acid Traditional Name: 2-[6-(benzylamino)purin-9-ium-9-ylidene]acetic acid Formula: C14H12N5O2+ MolecularWeight: 282.27738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=NC=NC3=C2N=C[N+]3=CC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC2=NC=NC3=C2N=C[N+]3=CC(=O)O

InChI

InChI=1S/C14H11N5O2/c20-11(21)7-19-9-18-12-13(16-8-17-14(12)19)15-6-10-4-2-1-3-5-10/h1-5,7-9H,6H2,(H-,15,16,17,20,21)/p+1