(6R,7R)-7-[[(Z)-2-(2-azanyl-1,3-thiazol-4-yl)-3-dimethoxyphosphoryl-prop-2-enoyl]amino]-3-[[1-(2-fluoranylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7R)-7-[[(Z)-2-(2-azanyl-1,3-thiazol-4-yl)-3-dimethoxyphosphoryl-prop-2-enoyl]amino]-3-[[1-(2-fluoranylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-3-dimethoxyphosphoryl-prop-2-enoyl]amino]-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7R)-7-[[(Z)-2-(2-amino-4-thiazolyl)-3-dimethoxyphosphoryl-1-oxoprop-2-enyl]amino]-3-[[[1-(2-fluoroethyl)-4-pyridin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-3-[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7R)-7-[[(Z)-2-(2-aminothiazol-4-yl)-3-dimethoxyphosphoryl-acryloyl]amino]-3-[[[1-(2-fluoroethyl)pyridin-1-ium-4-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H26FN5O7PS3+ MolecularWeight: 630.649004

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Descriptors Computed from Structure

Canonical SMILES:

COP(=O)(C=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CCF)C(=O)O)OC

Isomeric SMILES

COP(=O)(/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CCF)C(=O)O)OC

InChI

InChI=1S/C23H25FN5O7PS3/c1-35-37(34,36-2)9-15(16-12-40-23(25)26-16)19(30)27-17-20(31)29-18(22(32)33)13(11-39-21(17)29)10-38-14-3-6-28(7-4-14)8-5-24/h3-4,6-7,9,12,17,21H,5,8,10-11H2,1-2H3,(H3-,25,26,27,30,32,33)/p+1/b15-9-/t17-,21-/m1/s1