7-[[(2E)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4,6-bis(azanyl)-3-propyl-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-propyl-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-propyl-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-propyl-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-propyl-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-propyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H29N10O5S3+ MolecularWeight: 597.71396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N10O5S3/c1-3-5-29-9-30(12(23)6-11(29)22)38-8-10-7-37-19-14(18(33)31(19)15(10)20(34)35)25-17(32)13(27-36-4-2)16-26-21(24)39-28-16/h6,9,11,14,19H,3-5,7-8,22-23H2,1-2H3,(H3-,24,25,26,28,32,34,35)/p+1/b27-13+