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

Systemtic Name: 3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-7-[[(2E)-2-(carboxymethyloxyimino)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(carboxymethyloxyimino)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-(carboxymethyloxyimino)-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-(carboxymethyloxyimino)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 Traditional Name: 7-[[(2E)-2-(carboxymethyloximino)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: C18H24N7O7S2+ MolecularWeight: 514.55586

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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=NOCC(=O)O)SC2)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C18H23N7O7S2/c1-2-23-8-24(11(20)3-10(23)19)34-7-9-6-33-17-14(16(29)25(17)15(9)18(30)31)22-12(26)4-21-32-5-13(27)28/h3-4,8,10,14,17H,2,5-7,19-20H2,1H3,(H2-,22,26,27,28,30,31)/p+1/b21-4+