methyl 4-[[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[6-[(phenylmethyl)amino]purin-9-yl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[6-[(phenylmethyl)amino]-9-purinyl]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C23H22N6O3 MolecularWeight: 430.45918

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CN2C=NC3=C2N=CN=C3NCC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CN2C=NC3=C2N=CN=C3NCC4=CC=CC=C4

InChI

InChI=1S/C23H22N6O3/c1-32-23(31)18-9-7-17(8-10-18)11-24-19(30)13-29-15-28-20-21(26-14-27-22(20)29)25-12-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3,(H,24,30)(H,25,26,27)