[(E)-3-[(2-azanyl-6-phenylmethoxy-purin-9-yl)methyl]-4-(phenylcarbonyloxy)but-2-enyl] benzoate

Systemtic Name: [(E)-3-[(2-azanyl-6-phenylmethoxy-purin-9-yl)methyl]-4-(phenylcarbonyloxy)but-2-enyl] benzoate Openeye Name: [(E)-3-[(2-amino-6-benzyloxy-purin-9-yl)methyl]-4-benzoyloxy-but-2-enyl] benzoate CAS Name: benzoic acid [(E)-3-[(2-amino-6-phenylmethoxy-9-purinyl)methyl]-4-benzoyloxybut-2-enyl] ester IUPAC Name: [(E)-3-[(2-amino-6-phenylmethoxypurin-9-yl)methyl]-4-benzoyloxybut-2-enyl] benzoate Traditional Name: benzoic acid [(E)-3-[(2-amino-6-benzoxy-purin-9-yl)methyl]-4-benzoyloxy-but-2-enyl] ester Formula: C31H27N5O5 MolecularWeight: 549.57658

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=NC(=NC3=C2N=CN3CC(=CCOC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5)N

Isomeric SMILES

C1=CC=C(C=C1)COC2=NC(=NC3=C2N=CN3C/C(=C\COC(=O)C4=CC=CC=C4)/COC(=O)C5=CC=CC=C5)N

InChI

InChI=1S/C31H27N5O5/c32-31-34-27-26(28(35-31)40-19-22-10-4-1-5-11-22)33-21-36(27)18-23(20-41-30(38)25-14-8-3-9-15-25)16-17-39-29(37)24-12-6-2-7-13-24/h1-16,21H,17-20H2,(H2,32,34,35)/b23-16+