3-[[4,6-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-7-[[(2E)-2-methoxyiminoethanoyl]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-methoxyiminoethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-7-[[(2E)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(4,6-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-7-[[(2E)-2-methyloximinoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C17H24N7O5S2+ MolecularWeight: 470.54636

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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)SC2)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C17H23N7O5S2/c1-3-22-8-23(11(19)4-10(22)18)31-7-9-6-30-16-13(21-12(25)5-20-29-2)15(26)24(16)14(9)17(27)28/h4-5,8,10,13,16H,3,6-7,18-19H2,1-2H3,(H-,21,25,27,28)/p+1/b20-5+