[6-azanyl-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]purin-8-yl] 4-methylbenzoate

Systemtic Name: [6-azanyl-2-(butylamino)-9-[(6-methylpyridin-3-yl)methyl]purin-8-yl] 4-methylbenzoate Openeye Name: [6-amino-2-(butylamino)-9-[(6-methyl-3-pyridyl)methyl]purin-8-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic 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] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [6-amino-2-(butylamino)-9-[(6-methyl-3-pyridyl)methyl]purin-8-yl] ester Formula: C24H27N7O2 MolecularWeight: 445.51688

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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=C(C=C4)C

Isomeric SMILES

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

InChI

InChI=1S/C24H27N7O2/c1-4-5-12-26-23-29-20(25)19-21(30-23)31(14-17-9-8-16(3)27-13-17)24(28-19)33-22(32)18-10-6-15(2)7-11-18/h6-11,13H,4-5,12,14H2,1-3H3,(H3,25,26,29,30)