7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-3-[(E)-3-[4,6-bis(azanyl)-5-methyl-pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[1-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-2-oxidanylidene-ethoxy]imino-ethanoyl]amino]-3-[(E)-3-[4,6-bis(azanyl)-5-methyl-pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]imino-acetyl]amino]-3-[(E)-3-(4,6-diamino-5-methyl-pyrimidin-1-ium-1-yl)prop-1-enyl]-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-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]imino-1-oxoethyl]amino]-3-[(E)-3-(4,6-diamino-5-methyl-1-pyrimidin-1-iumyl)prop-1-enyl]-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-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]iminoacetyl]amino]-3-[(E)-3-(4,6-diamino-5-methylpyrimidin-1-ium-1-yl)prop-1-enyl]-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-[1-(3,4-dihydroxyphenyl)-2-hydroxy-2-keto-ethyl]oximino-acetyl]amino]-3-[(E)-3-(4,6-diamino-5-methyl-pyrimidin-1-ium-1-yl)prop-1-enyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C28H28N9O9S2+ MolecularWeight: 698.70682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C[N+](=C1N)CC=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)SC2)C(=O)O)N

Isomeric SMILES

CC1=C(N=C[N+](=C1N)C/C=C/C2=C(N3C(C(C3=O)NC(=O)/C(=N/OC(C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)SC2)C(=O)O)N

InChI

InChI=1S/C28H27N9O9S2/c1-11-21(29)32-10-36(22(11)30)6-2-3-13-8-47-25-18(24(41)37(25)19(13)26(42)43)34-23(40)17(14-9-48-28(31)33-14)35-46-20(27(44)45)12-4-5-15(38)16(39)7-12/h2-5,7,9-10,18,20,25H,6,8H2,1H3,(H10,29,30,31,33,34,35,38,39,40,42,43,44,45)/p+1/b3-2+