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

Systemtic Name: 3-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]methyl]benzoic acid Openeye Name: 3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoic acid CAS Name: 3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoic acid IUPAC Name: 3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]benzoic acid Traditional Name: 3-[[3-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)propylamino]methyl]benzoic acid Formula: C20H26N6O4 MolecularWeight: 414.45824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O4/c1-2-3-10-30-19-24-16(21)15-17(25-19)26(20(29)23-15)9-5-8-22-12-13-6-4-7-14(11-13)18(27)28/h4,6-7,11,22H,2-3,5,8-10,12H2,1H3,(H,23,29)(H,27,28)(H2,21,24,25)