methyl 4-[[2-(2-azanylpyrimidin-5-yl)-6-morpholin-4-yl-purin-9-yl]methyl]benzoate

Systemtic Name: methyl 4-[[2-(2-azanylpyrimidin-5-yl)-6-morpholin-4-yl-purin-9-yl]methyl]benzoate Openeye Name: methyl 4-[[2-(2-aminopyrimidin-5-yl)-6-morpholino-purin-9-yl]methyl]benzoate CAS Name: 4-[[2-(2-amino-5-pyrimidinyl)-6-(4-morpholinyl)-9-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]methyl]benzoate Traditional Name: 4-[[2-(2-aminopyrimidin-5-yl)-6-morpholino-purin-9-yl]methyl]benzoic acid methyl ester Formula: C22H22N8O3 MolecularWeight: 446.46188

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N

InChI

InChI=1S/C22H22N8O3/c1-32-21(31)15-4-2-14(3-5-15)12-30-13-26-17-19(29-6-8-33-9-7-29)27-18(28-20(17)30)16-10-24-22(23)25-11-16/h2-5,10-11,13H,6-9,12H2,1H3,(H2,23,24,25)