methyl 4-[[2-azanyl-1-(naphthalen-2-ylmethyl)-6-oxidanylidene-purin-7-yl]methyl]benzoate

Systemtic Name: methyl 4-[[2-azanyl-1-(naphthalen-2-ylmethyl)-6-oxidanylidene-purin-7-yl]methyl]benzoate Openeye Name: methyl 4-[[2-amino-1-(2-naphthylmethyl)-6-oxo-purin-7-yl]methyl]benzoate CAS Name: 4-[[2-amino-1-(2-naphthalenylmethyl)-6-oxo-7-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-amino-1-(naphthalen-2-ylmethyl)-6-oxopurin-7-yl]methyl]benzoate Traditional Name: 4-[[2-amino-6-keto-1-(2-naphthylmethyl)purin-7-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=C(C=C1)CN2C=NC3=C2C(=O)N(C(=N3)N)CC4=CC5=CC=CC=C5C=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=N3)N)CC4=CC5=CC=CC=C5C=C4

InChI

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