[3-methyl-2,6-bis(oxidanylidene)-7-[(2S)-2-oxidanyl-3-phenoxy-propyl]purin-8-yl] benzoate

Systemtic Name: [3-methyl-2,6-bis(oxidanylidene)-7-[(2S)-2-oxidanyl-3-phenoxy-propyl]purin-8-yl] benzoate Openeye Name: [7-[(2S)-2-hydroxy-3-phenoxy-propyl]-3-methyl-2,6-dioxo-purin-8-yl] benzoate CAS Name: benzoic acid [7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxo-8-purinyl] ester IUPAC Name: [7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate Traditional Name: benzoic acid [7-[(2S)-2-hydroxy-3-phenoxy-propyl]-2,6-diketo-3-methyl-purin-8-yl] ester Formula: C22H20N4O6 MolecularWeight: 436.4174

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)OC(=O)C3=CC=CC=C3)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)OC(=O)C3=CC=CC=C3)C[C@@H](COC4=CC=CC=C4)O

InChI

InChI=1S/C22H20N4O6/c1-25-18-17(19(28)24-21(25)30)26(12-15(27)13-31-16-10-6-3-7-11-16)22(23-18)32-20(29)14-8-4-2-5-9-14/h2-11,15,27H,12-13H2,1H3,(H,24,28,30)/t15-/m0/s1