[2-imidazol-1-yl-1-[4-(nitrooxymethyl)phenyl]carbonyloxy-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-imidazol-1-yl-1-[4-(nitrooxymethyl)phenyl]carbonyloxy-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-imidazol-1-yl-1-[4-(nitrooxymethyl)benzoyl]oxy-1-phosphono-ethyl]phosphonic acid CAS Name: [2-(1-imidazolyl)-1-[[4-(nitrooxymethyl)phenyl]-oxomethoxy]-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-imidazol-1-yl-1-[4-(nitrooxymethyl)benzoyl]oxy-1-phosphonoethyl]phosphonic acid Traditional Name: [2-imidazol-1-yl-1-[4-(nitrooxymethyl)benzoyl]oxy-1-phosphono-ethyl]phosphonic acid Formula: C13H15N3O11P2 MolecularWeight: 451.219222

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CO[N+](=O)[O-])C(=O)OC(CN2C=CN=C2)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=CC(=CC=C1CO[N+](=O)[O-])C(=O)OC(CN2C=CN=C2)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C13H15N3O11P2/c17-12(11-3-1-10(2-4-11)7-26-16(18)19)27-13(28(20,21)22,29(23,24)25)8-15-6-5-14-9-15/h1-6,9H,7-8H2,(H2,20,21,22)(H2,23,24,25)