6-[[6-oxidanylidene-7-(phenylmethyl)-3,9-dihydropurin-7-ium-2-yl]amino]hexanoic acid

Systemtic Name: 6-[[6-oxidanylidene-7-(phenylmethyl)-3,9-dihydropurin-7-ium-2-yl]amino]hexanoic acid Openeye Name: 6-[(7-benzyl-6-oxo-3,9-dihydropurin-7-ium-2-yl)amino]hexanoic acid CAS Name: 6-[[6-oxo-7-(phenylmethyl)-3,9-dihydropurin-7-ium-2-yl]amino]hexanoic acid IUPAC Name: 6-[(7-benzyl-6-oxo-3,9-dihydropurin-7-ium-2-yl)amino]hexanoic acid Traditional Name: 6-[(7-benzyl-6-keto-3,9-dihydropurin-7-ium-2-yl)amino]hexanoic acid Formula: C18H22N5O3+ MolecularWeight: 356.39898

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2=CNC3=C2C(=O)N=C(N3)NCCCCCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2=CNC3=C2C(=O)N=C(N3)NCCCCCC(=O)O

InChI

InChI=1S/C18H21N5O3/c24-14(25)9-5-2-6-10-19-18-21-16-15(17(26)22-18)23(12-20-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H3,19,21,22,24,25,26)/p+1