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

Systemtic Name: 3-[(6-azanyl-2-butoxy-8-methoxy-purin-9-yl)methyl]benzoic acid Openeye Name: 3-[(6-amino-2-butoxy-8-methoxy-purin-9-yl)methyl]benzoic acid CAS Name: 3-[(6-amino-2-butoxy-8-methoxy-9-purinyl)methyl]benzoic acid IUPAC Name: 3-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]benzoic acid Traditional Name: 3-[(6-amino-2-butoxy-8-methoxy-purin-9-yl)methyl]benzoic acid Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=CC(=C3)C(=O)O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)N=C(N2CC3=CC=CC(=C3)C(=O)O)OC

InChI

InChI=1S/C18H21N5O4/c1-3-4-8-27-17-21-14(19)13-15(22-17)23(18(20-13)26-2)10-11-6-5-7-12(9-11)16(24)25/h5-7,9H,3-4,8,10H2,1-2H3,(H,24,25)(H2,19,21,22)