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-(methylamino)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-(methylamino)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-(methylamino)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-(methylamino)-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-(methylamino)pyrimidin-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-(methylamino)pyrimidin-1-ium-2-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H27N10O7S3+ MolecularWeight: 639.70758

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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+]4NC)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+]4NC)N)N)C(=O)O

InChI

InChI=1S/C22H26N10O7S3/c1-22(2,19(37)38)39-30-12(9-5-27-20(25)42-9)15(33)29-13-16(34)31-14(18(35)36)8(6-40-17(13)31)7-41-21-28-10(23)4-11(24)32(21)26-3/h4-5,13,17,26H,6-7H2,1-3H3,(H8,23,24,25,27,29,30,33,35,36,37,38)/p+1