3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-8-oxidanylidene-7-[[(2E)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyiminoethanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-8-oxidanylidene-7-[[(2E)-2-(4-oxidanyl-4-oxidanylidene-butan-2-yl)oxyiminoethanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-(3-hydroxy-1-methyl-3-oxo-propoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-7-[[(2E)-2-(4-hydroxy-4-oxobutan-2-yl)oxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-(4-hydroxy-4-oxobutan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-7-[[(2E)-2-(3-hydroxy-3-keto-1-methyl-propyl)oximinoacetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C20H27N7O7S2 MolecularWeight: 541.60108

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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=NOC(C)CC(=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/OC(C)CC(=O)O)SC2)C(=O)[O-]

InChI

InChI=1S/C20H27N7O7S2/c1-3-25-9-26(13(22)5-12(25)21)36-8-11-7-35-19-16(18(31)27(19)17(11)20(32)33)24-14(28)6-23-34-10(2)4-15(29)30/h5-6,9-10,12,16,19H,3-4,7-8,21-22H2,1-2H3,(H2-,24,28,29,30,32,33)/b23-6+