2-[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid Openeye Name: 2-[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid CAS Name: 2-[[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[3-(6-aminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid Traditional Name: 2-[[3-adenin-9-yl-2-(phosphonomethoxy)propyl]carbamoyl]benzoic acid Formula: C17H19N6O7P MolecularWeight: 450.342521

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NCC(CN2C=NC3=C2N=CN=C3N)OCP(=O)(O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NCC(CN2C=NC3=C2N=CN=C3N)OCP(=O)(O)O)C(=O)O

InChI

InChI=1S/C17H19N6O7P/c18-14-13-15(21-7-20-14)23(8-22-13)6-10(30-9-31(27,28)29)5-19-16(24)11-3-1-2-4-12(11)17(25)26/h1-4,7-8,10H,5-6,9H2,(H,19,24)(H,25,26)(H2,18,20,21)(H2,27,28,29)