7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-methoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-methoxyimino-acetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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-methoxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)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-methoxyiminoacetyl]amino]-3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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-methyloximino-acetyl]amino]-3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C19H25N10O5S3+ MolecularWeight: 569.6608

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=NSC(=N4)N)SC2)C(=O)O

Isomeric SMILES

CC[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC)/C4=NSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C19H24N10O5S3/c1-3-27-7-28(10(21)4-9(27)20)36-6-8-5-35-17-12(16(31)29(17)13(8)18(32)33)23-15(30)11(25-34-2)14-24-19(22)37-26-14/h4,7,9,12,17H,3,5-6,20-21H2,1-2H3,(H3-,22,23,24,26,30,32,33)/p+1/b25-11+