methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-8-oxo-2-(4-pyridylmethylamino)-7H-purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-8-keto-2-(4-pyridylmethylamino)-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C21H21N7O3 MolecularWeight: 419.43654

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)NCC4=CC=NC=C4)N)NC2=O

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)NCC4=CC=NC=C4)N)NC2=O

InChI

InChI=1S/C21H21N7O3/c1-31-16(29)10-14-3-2-4-15(9-14)12-28-19-17(25-21(28)30)18(22)26-20(27-19)24-11-13-5-7-23-8-6-13/h2-9H,10-12H2,1H3,(H,25,30)(H3,22,24,26,27)