methyl 3-[3-[[[2-cyano-9-(3-oxidanylpropyl)purin-6-yl]amino]methyl]phenyl]benzoate

Systemtic Name: methyl 3-[3-[[[2-cyano-9-(3-oxidanylpropyl)purin-6-yl]amino]methyl]phenyl]benzoate Openeye Name: methyl 3-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate CAS Name: 3-[3-[[[2-cyano-9-(3-hydroxypropyl)-6-purinyl]amino]methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 3-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate Traditional Name: 3-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoic acid methyl ester Formula: C24H22N6O3 MolecularWeight: 442.46988

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)CNC3=NC(=NC4=C3N=CN4CCCO)C#N

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)CNC3=NC(=NC4=C3N=CN4CCCO)C#N

InChI

InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)