methyl 3-[[2-azanyl-7-(naphthalen-2-ylmethyl)-6-oxidanylidene-purin-3-yl]methyl]benzoate

Systemtic Name: methyl 3-[[2-azanyl-7-(naphthalen-2-ylmethyl)-6-oxidanylidene-purin-3-yl]methyl]benzoate Openeye Name: methyl 3-[[2-amino-7-(2-naphthylmethyl)-6-oxo-purin-3-yl]methyl]benzoate CAS Name: 3-[[2-amino-7-(2-naphthalenylmethyl)-6-oxo-3-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]methyl]benzoate Traditional Name: 3-[[2-amino-6-keto-7-(2-naphthylmethyl)purin-3-yl]methyl]benzoic acid methyl ester Formula: C25H21N5O3 MolecularWeight: 439.46594

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2C3=C(C(=O)N=C2N)N(C=N3)CC4=CC5=CC=CC=C5C=C4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2C3=C(C(=O)N=C2N)N(C=N3)CC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C25H21N5O3/c1-33-24(32)20-8-4-5-16(12-20)14-30-22-21(23(31)28-25(30)26)29(15-27-22)13-17-9-10-18-6-2-3-7-19(18)11-17/h2-12,15H,13-14H2,1H3,(H2,26,28,31)