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

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyimino-ethanoyl]amino]-3-[[2,4-bis(azanyl)-3-methyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(3-hydroxy-1-methyl-3-oxo-propoxy)imino-acetyl]amino]-3-[(2,4-diamino-3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(4-hydroxy-4-oxobutan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[(2,4-diamino-3-methyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-hydroxy-4-oxobutan-2-yl)oxyiminoacetyl]amino]-3-[(2,4-diamino-3-methyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(3-hydroxy-3-keto-1-methyl-propyl)oximino-acetyl]amino]-3-[[(2,4-diamino-3-methyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H27N9O7S3 MolecularWeight: 625.70088

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSN4C=CC([N+](=C4N)C)N)C(=O)[O-]

Isomeric SMILES

CC(CC(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSN4C=CC([N+](=C4N)C)N)C(=O)[O-]

InChI

InChI=1S/C22H27N9O7S3/c1-9(5-13(32)33)38-28-14(11-8-40-21(24)26-11)17(34)27-15-18(35)31-16(20(36)37)10(6-39-19(15)31)7-41-30-4-3-12(23)29(2)22(30)25/h3-4,8-9,12,15,19,25H,5-7,23H2,1-2H3,(H5,24,26,27,32,33,34,36,37)/b28-14+