7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-1-butyl-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-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-1-butyl-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[(4,6-diamino-1-butyl-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-1-butyl-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(4,6-diamino-1-butylpyrimidin-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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)oximino-acetyl]amino]-3-[[(4,6-diamino-1-butyl-pyrimidin-1-ium-2-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C24H31N10O7S3+ MolecularWeight: 667.76074

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(N=C1SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C)(C)C(=O)O)C4=NSC(=N4)N)SC2)C(=O)O)N)N

Isomeric SMILES

CCCC[N+]1=C(C=C(N=C1SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C4=NSC(=N4)N)SC2)C(=O)O)N)N

InChI

InChI=1S/C24H30N10O7S3/c1-4-5-6-33-12(26)7-11(25)28-23(33)43-9-10-8-42-19-14(18(36)34(19)15(10)20(37)38)29-17(35)13(16-30-22(27)44-32-16)31-41-24(2,3)21(39)40/h7,14,19H,4-6,8-9H2,1-3H3,(H8,25,26,27,29,30,32,35,37,38,39,40)/p+1/b31-13+