methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-[(phenylmethyl)amino]-7H-purin-9-yl]methyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-[(phenylmethyl)amino]-7H-purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-2-(benzylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-8-oxo-2-[(phenylmethyl)amino]-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-2-(benzylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-2-(benzylamino)-8-keto-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C22H22N6O3 MolecularWeight: 418.44848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N6O3/c1-31-17(29)11-15-8-5-9-16(10-15)13-28-20-18(25-22(28)30)19(23)26-21(27-20)24-12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,25,30)(H3,23,24,26,27)