7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-8-oxidanylidene-3-[[3,4,6-tris(azanyl)-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-8-oxidanylidene-3-[[3,4,6-tris(azanyl)-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-8-oxo-3-[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-8-oxo-3-[[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-3-[[(3,4,6-triamino-4H-pyrimidin-3-ium-1-yl)thio]methyl]-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=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSN4C=[N+](C(C=C4N)N)N)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C19H24N10O5S3/c1-2-34-26-12(9-6-36-19(22)24-9)15(30)25-13-16(31)29-14(18(32)33)8(4-35-17(13)29)5-37-28-7-27(23)10(20)3-11(28)21/h3,6-7,10,13,17H,2,4-5,20-21,23H2,1H3,(H3-,22,24,25,30,32,33)/p+1/b26-12+