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

Systemtic Name: 2-[3-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propylamino]methyl]phenyl]ethanoic acid Openeye Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]acetic acid CAS Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]acetic acid IUPAC Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]acetic acid Traditional Name: 2-[3-[[3-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)propylamino]methyl]phenyl]acetic acid 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=CC(=C3)CC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O4/c1-2-3-10-31-20-25-18(22)17-19(26-20)27(21(30)24-17)9-5-8-23-13-15-7-4-6-14(11-15)12-16(28)29/h4,6-7,11,23H,2-3,5,8-10,12-13H2,1H3,(H,24,30)(H,28,29)(H2,22,25,26)