bis(phenylmethyl) 2-azanyl-3-methyl-6-oxidanylidene-purin-1-ium-1,7-dicarboxylate

Systemtic Name: bis(phenylmethyl) 2-azanyl-3-methyl-6-oxidanylidene-purin-1-ium-1,7-dicarboxylate Openeye Name: dibenzyl 2-amino-3-methyl-6-oxo-purin-1-ium-1,7-dicarboxylate CAS Name: 2-amino-3-methyl-6-oxopurin-1-ium-1,7-dicarboxylic acid bis(phenylmethyl) ester IUPAC Name: dibenzyl 2-amino-3-methyl-6-oxopurin-1-ium-1,7-dicarboxylate Traditional Name: 2-amino-6-keto-3-methyl-purin-1-ium-1,7-dicarboxylic acid dibenzyl ester Formula: C22H20N5O5+ MolecularWeight: 434.4247

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)[N+](=C1N)C(=O)OCC3=CC=CC=C3)N(C=N2)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)[N+](=C1N)C(=O)OCC3=CC=CC=C3)N(C=N2)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C22H19N5O5/c1-25-18-17(26(14-24-18)21(29)31-12-15-8-4-2-5-9-15)19(28)27(20(25)23)22(30)32-13-16-10-6-3-7-11-16/h2-11,14,23H,12-13H2,1H3/p+1