[6-azanyl-2-cyclohex-2-en-1-yl-5-(phenylcarbonyloxy)-9H-purin-4-yl]methyl benzoate

Systemtic Name: [6-azanyl-2-cyclohex-2-en-1-yl-5-(phenylcarbonyloxy)-9H-purin-4-yl]methyl benzoate Openeye Name: (6-amino-5-benzoyloxy-2-cyclohex-2-en-1-yl-9H-purin-4-yl)methyl benzoate CAS Name: benzoic acid [6-amino-5-benzoyloxy-2-(1-cyclohex-2-enyl)-9H-purin-4-yl]methyl ester IUPAC Name: (6-amino-5-benzoyloxy-2-cyclohex-2-en-1-yl-9H-purin-4-yl)methyl benzoate Traditional Name: benzoic acid (6-amino-5-benzoyloxy-2-cyclohex-2-en-1-yl-9H-purin-4-yl)methyl ester Formula: C26H25N5O4 MolecularWeight: 471.5078

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Descriptors Computed from Structure

Canonical SMILES:

C1CC=CC(C1)C2=NC3(C(C(=N2)N)(N=CN3)OC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5

Isomeric SMILES

C1CC=CC(C1)C2=NC3(C(C(=N2)N)(N=CN3)OC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H25N5O4/c27-24-26(35-23(33)20-14-8-3-9-15-20)25(28-17-29-26,16-34-22(32)19-12-6-2-7-13-19)31-21(30-24)18-10-4-1-5-11-18/h2-4,6-10,12-15,17-18H,1,5,11,16H2,(H,28,29)(H2,27,30,31)