2-[3-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propyl-piperidin-4-yl-amino]methyl]phenyl]propanoic acid

Systemtic Name: 2-[3-[[3-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)propyl-piperidin-4-yl-amino]methyl]phenyl]propanoic acid Openeye Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(4-piperidyl)amino]methyl]phenyl]propanoic acid CAS Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(4-piperidinyl)amino]methyl]phenyl]propanoic acid IUPAC Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-piperidin-4-ylamino]methyl]phenyl]propanoic acid Traditional Name: 2-[3-[[3-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)propyl-(4-piperidyl)amino]methyl]phenyl]propionic acid Formula: C27H39N7O4 MolecularWeight: 525.64306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCN(CC3=CC(=CC=C3)C(C)C(=O)O)C4CCNCC4

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCN(CC3=CC(=CC=C3)C(C)C(=O)O)C4CCNCC4

InChI

InChI=1S/C27H39N7O4/c1-3-4-15-38-26-31-23(28)22-24(32-26)34(27(37)30-22)14-6-13-33(21-9-11-29-12-10-21)17-19-7-5-8-20(16-19)18(2)25(35)36/h5,7-8,16,18,21,29H,3-4,6,9-15,17H2,1-2H3,(H,30,37)(H,35,36)(H2,28,31,32)