4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)but-2-ynyl benzoate

Systemtic Name: 4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)but-2-ynyl benzoate Openeye Name: 4-(2-amino-6-oxo-3H-purin-9-yl)but-2-ynyl benzoate CAS Name: benzoic acid 4-(2-amino-6-oxo-3H-purin-9-yl)but-2-ynyl ester IUPAC Name: 4-(2-amino-6-oxo-3H-purin-9-yl)but-2-ynyl benzoate Traditional Name: benzoic acid 4-(2-amino-6-keto-3H-purin-9-yl)but-2-ynyl ester Formula: C16H13N5O3 MolecularWeight: 323.30612

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC#CCN2C=NC3=C2NC(=NC3=O)N

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCC#CCN2C=NC3=C2NC(=NC3=O)N

InChI

InChI=1S/C16H13N5O3/c17-16-19-13-12(14(22)20-16)18-10-21(13)8-4-5-9-24-15(23)11-6-2-1-3-7-11/h1-3,6-7,10H,8-9H2,(H3,17,19,20,22)