methyl 3-[[3-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)propylamino]methyl]benzoate

Systemtic Name: methyl 3-[[3-(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)propylamino]methyl]benzoate Openeye Name: methyl 3-[[3-(6-amino-2-butoxy-8-methoxy-purin-9-yl)propylamino]methyl]benzoate CAS Name: 3-[[3-(6-amino-2-butoxy-8-methoxy-9-purinyl)propylamino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]methyl]benzoate Traditional Name: 3-[[3-(6-amino-2-butoxy-8-methoxy-purin-9-yl)propylamino]methyl]benzoic acid methyl ester Formula: C22H30N6O4 MolecularWeight: 442.5114

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N6O4/c1-4-5-12-32-21-26-18(23)17-19(27-21)28(22(25-17)31-3)11-7-10-24-14-15-8-6-9-16(13-15)20(29)30-2/h6,8-9,13,24H,4-5,7,10-12,14H2,1-3H3,(H2,23,26,27)