7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-methyl-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-ethoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-methyl-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-ethoxyimino-acetyl]amino]-3-[(4,6-diamino-3-methyl-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-ethoxyimino-1-oxoethyl]amino]-3-[[(4,6-diamino-3-methyl-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-ethoxyiminoacetyl]amino]-3-[(4,6-diamino-3-methyl-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-ethyloximino-acetyl]amino]-3-[[(4,6-diamino-3-methyl-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:

CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSN4C=[N+](C(C=C4N)N)C)C(=O)O

Isomeric SMILES

CCO/N=C(\C1=NSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSN4C=[N+](C(C=C4N)N)C)C(=O)O

InChI

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