methyl 4-[3-[[[2-cyano-9-(3-oxidanylpropyl)purin-6-yl]amino]methyl]phenyl]benzoate

Systemtic Name: methyl 4-[3-[[[2-cyano-9-(3-oxidanylpropyl)purin-6-yl]amino]methyl]phenyl]benzoate Openeye Name: methyl 4-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate CAS Name: 4-[3-[[[2-cyano-9-(3-hydroxypropyl)-6-purinyl]amino]methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 4-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate Traditional Name: 4-[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=C(C=C1)C2=CC(=CC=C2)CNC3=NC(=NC4=C3N=CN4CCCO)C#N

Isomeric SMILES

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

InChI

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