methyl 4-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]methyl]benzoate

Systemtic Name: methyl 4-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]methyl]benzoate Openeye Name: methyl 4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoate CAS Name: 4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoate Traditional Name: 4-[[3-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)propylamino]methyl]benzoic acid methyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCNCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCNCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C21H28N6O4/c1-3-4-12-31-20-25-17(22)16-18(26-20)27(21(29)24-16)11-5-10-23-13-14-6-8-15(9-7-14)19(28)30-2/h6-9,23H,3-5,10-13H2,1-2H3,(H,24,29)(H2,22,25,26)