7-[[(2E)-2-(2-azanyl-1,3-thiazol-5-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-1-cyclopropyl-pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-5-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-1-cyclopropyl-pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-5-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[(4,6-diamino-1-cyclopropyl-pyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-5-thiazolyl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-1-cyclopropyl-2-pyrimidin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(4,6-diamino-1-cyclopropylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-5-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-3-[[(4,6-diamino-1-cyclopropyl-pyrimidin-1-ium-2-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C24H28N9O7S3+ MolecularWeight: 650.73022

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)O)ON=C(C1=CN=C(S1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NC(=CC(=[N+]4C5CC5)N)N)C(=O)O

Isomeric SMILES

CC(C)(C(=O)O)O/N=C(/C1=CN=C(S1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NC(=CC(=[N+]4C5CC5)N)N)C(=O)O

InChI

InChI=1S/C24H27N9O7S3/c1-24(2,21(38)39)40-31-14(11-6-28-22(27)43-11)17(34)30-15-18(35)33-16(20(36)37)9(7-41-19(15)33)8-42-23-29-12(25)5-13(26)32(23)10-3-4-10/h5-6,10,15,19H,3-4,7-8H2,1-2H3,(H8,25,26,27,28,30,31,34,36,37,38,39)/p+1