4-[[6-oxidanylidene-8-[(phenylmethyl)carbamoyl]-7H-purin-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-oxidanylidene-8-[(phenylmethyl)carbamoyl]-7H-purin-1-yl]methyl]benzoic acid Openeye Name: 4-[[8-(benzylcarbamoyl)-6-oxo-7H-purin-1-yl]methyl]benzoic acid CAS Name: 4-[[6-oxo-8-[oxo-[(phenylmethyl)amino]methyl]-7H-purin-1-yl]methyl]benzoic acid IUPAC Name: 4-[[8-(benzylcarbamoyl)-6-oxo-7H-purin-1-yl]methyl]benzoic acid Traditional Name: 4-[[8-(benzylcarbamoyl)-6-keto-7H-purin-1-yl]methyl]benzoic acid Formula: C21H17N5O4 MolecularWeight: 403.39078

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)C2=NC3=C(N2)C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)C2=NC3=C(N2)C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C21H17N5O4/c27-19(22-10-13-4-2-1-3-5-13)18-24-16-17(25-18)23-12-26(20(16)28)11-14-6-8-15(9-7-14)21(29)30/h1-9,12H,10-11H2,(H,22,27)(H,24,25)(H,29,30)