7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)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-(2-azanyl-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)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-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)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-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-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-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)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 Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloximino)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: C20H24N9O7S3+ MolecularWeight: 598.65566

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC(=O)O)C4=CSC(=N4)N)SC2)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C20H23N9O7S3/c1-27-7-28(11(22)2-10(27)21)39-5-8-4-37-18-14(17(33)29(18)15(8)19(34)35)25-16(32)13(26-36-3-12(30)31)9-6-38-20(23)24-9/h2,6-7,10,14,18H,3-5,21-22H2,1H3,(H4-,23,24,25,30,31,32,34,35)/p+1/b26-13+