methyl 2-[3-[[6-azanyl-2-(pyridin-3-ylmethoxy)purin-9-yl]methyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[[6-azanyl-2-(pyridin-3-ylmethoxy)purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-2-(3-pyridylmethoxy)purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-2-(3-pyridinylmethoxy)-9-purinyl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-2-(pyridin-3-ylmethoxy)purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-2-(3-pyridylmethoxy)purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C21H20N6O3 MolecularWeight: 404.4219

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C=NC3=C2N=C(N=C3N)OCC4=CN=CC=C4

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C=NC3=C2N=C(N=C3N)OCC4=CN=CC=C4

InChI

InChI=1S/C21H20N6O3/c1-29-17(28)9-14-4-2-5-15(8-14)11-27-13-24-18-19(22)25-21(26-20(18)27)30-12-16-6-3-7-23-10-16/h2-8,10,13H,9,11-12H2,1H3,(H2,22,25,26)