[(2E)-2-[(6-chloranylpurin-9-yl)methylidene]butyl] benzoate

Systemtic Name: [(2E)-2-[(6-chloranylpurin-9-yl)methylidene]butyl] benzoate Openeye Name: [(2E)-2-[(6-chloropurin-9-yl)methylene]butyl] benzoate CAS Name: benzoic acid [(2E)-2-[(6-chloro-9-purinyl)methylidene]butyl] ester IUPAC Name: [(2E)-2-[(6-chloropurin-9-yl)methylidene]butyl] benzoate Traditional Name: benzoic acid [(E)-3-(6-chloropurin-9-yl)-2-ethyl-allyl] ester Formula: C17H15ClN4O2 MolecularWeight: 342.7796

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CN1C=NC2=C1N=CN=C2Cl)COC(=O)C3=CC=CC=C3

Isomeric SMILES

CC/C(=C\N1C=NC2=C1N=CN=C2Cl)/COC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H15ClN4O2/c1-2-12(9-24-17(23)13-6-4-3-5-7-13)8-22-11-21-14-15(18)19-10-20-16(14)22/h3-8,10-11H,2,9H2,1H3/b12-8+