methyl (E)-3-[2,3-bis(oxidanyl)propylamino]-2-(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)but-2-enoate

Systemtic Name: methyl (E)-3-[2,3-bis(oxidanyl)propylamino]-2-(4-nitro-1-oxidanidyl-pyridin-1-ium-3-yl)but-2-enoate Openeye Name: methyl (E)-3-(2,3-dihydroxypropylamino)-2-(4-nitro-1-oxido-pyridin-1-ium-3-yl)but-2-enoate CAS Name: (E)-3-(2,3-dihydroxypropylamino)-2-(4-nitro-1-oxido-3-pyridin-1-iumyl)-2-butenoic acid methyl ester IUPAC Name: methyl (E)-3-(2,3-dihydroxypropylamino)-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)but-2-enoate Traditional Name: (E)-3-(glycerylamino)-2-(4-nitro-1-oxido-pyridin-1-ium-3-yl)but-2-enoic acid methyl ester Formula: C13H17N3O7 MolecularWeight: 327.28998

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C1=C(C=C[N+](=C1)[O-])[N+](=O)[O-])C(=O)OC)NCC(CO)O

Isomeric SMILES

C/C(=C(/C1=C(C=C[N+](=C1)[O-])[N+](=O)[O-])\C(=O)OC)/NCC(CO)O

InChI

InChI=1S/C13H17N3O7/c1-8(14-5-9(18)7-17)12(13(19)23-2)10-6-15(20)4-3-11(10)16(21)22/h3-4,6,9,14,17-18H,5,7H2,1-2H3/b12-8+