[6-azanyl-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]purin-8-yl] benzoate

Systemtic Name: [6-azanyl-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]purin-8-yl] benzoate Openeye Name: [6-amino-2-(butylamino)-9-[(6-methyl-3-pyridyl)methyl]purin-8-yl] benzoate CAS Name: benzoic acid [6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-8-purinyl] ester IUPAC Name: [6-amino-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]purin-8-yl] benzoate Traditional Name: benzoic acid [6-amino-2-(butylamino)-9-[(6-methyl-3-pyridyl)methyl]purin-8-yl] ester Formula: C23H25N7O2 MolecularWeight: 431.4903

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC2=C(C(=N1)N)N=C(N2CC3=CN=C(C=C3)C)OC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCNC1=NC2=C(C(=N1)N)N=C(N2CC3=CN=C(C=C3)C)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H25N7O2/c1-3-4-12-25-22-28-19(24)18-20(29-22)30(14-16-11-10-15(2)26-13-16)23(27-18)32-21(31)17-8-6-5-7-9-17/h5-11,13H,3-4,12,14H2,1-2H3,(H3,24,25,28,29)