[(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-(phenylcarbonyloxy)propyl] benzoate

Systemtic Name: [(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-(phenylcarbonyloxy)propyl] benzoate Openeye Name: [(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-benzoyloxy-propyl] benzoate CAS Name: benzoic acid [(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-benzoyloxypropyl] ester IUPAC Name: [(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-benzoyloxypropyl] benzoate Traditional Name: benzoic acid [(2R)-3-(6-benzamido-7H-purin-3-ium-3-yl)-2-benzoyloxy-propyl] ester Formula: C29H24N5O5+ MolecularWeight: 522.53136

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=C3C(=[N+](C=N2)CC(COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)N=CN3

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=[N+](C=N2)C[C@H](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)N=CN3

InChI

InChI=1S/C29H23N5O5/c35-27(20-10-4-1-5-11-20)33-25-24-26(31-18-30-24)34(19-32-25)16-23(39-29(37)22-14-8-3-9-15-22)17-38-28(36)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2,(H,30,31,33,35)/p+1/t23-/m1/s1