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-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethylpyrimidin-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-ethyl-pyrimidin-1-ium-2-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H28N9O7S3+ MolecularWeight: 638.71952

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=C(N=C1SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C)(C)C(=O)O)C4=CN=C(S4)N)SC2)C(=O)O)N)N

Isomeric SMILES

CC[N+]1=C(C=C(N=C1SCC2=C(N3C(C(C3=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C4=CN=C(S4)N)SC2)C(=O)O)N)N

InChI

InChI=1S/C23H27N9O7S3/c1-4-31-12(25)5-11(24)28-22(31)41-8-9-7-40-18-14(17(34)32(18)15(9)19(35)36)29-16(33)13(10-6-27-21(26)42-10)30-39-23(2,3)20(37)38/h5-6,14,18H,4,7-8H2,1-3H3,(H8,24,25,26,27,29,30,33,35,36,37,38)/p+1