4-[3-(2-azanyl-6-chloranyl-purin-9-yl)propanoylamino]benzoic acid

Systemtic Name: 4-[3-(2-azanyl-6-chloranyl-purin-9-yl)propanoylamino]benzoic acid Openeye Name: 4-[3-(2-amino-6-chloro-purin-9-yl)propanoylamino]benzoic acid CAS Name: 4-[[3-(2-amino-6-chloro-9-purinyl)-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid Traditional Name: 4-[3-(2-amino-6-chloro-purin-9-yl)propanoylamino]benzoic acid Formula: C15H13ClN6O3 MolecularWeight: 360.75512

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=C(N=C3Cl)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=C(N=C3Cl)N

InChI

InChI=1S/C15H13ClN6O3/c16-12-11-13(21-15(17)20-12)22(7-18-11)6-5-10(23)19-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,19,23)(H,24,25)(H2,17,20,21)