(4-methoxyphenyl)methyl 3-[(7-azanyl-1-methyl-2-oxidanyl-imidazo[1,2-c]pyrimidin-4-ium-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride

Systemtic Name: (4-methoxyphenyl)methyl 3-[(7-azanyl-1-methyl-2-oxidanyl-imidazo[1,2-c]pyrimidin-4-ium-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride Openeye Name: (4-methoxyphenyl)methyl 3-[(7-amino-2-hydroxy-1-methyl-imidazo[1,2-c]pyrimidin-4-ium-5-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride CAS Name: 3-[[(7-amino-2-hydroxy-1-methyl-5-imidazo[1,2-c]pyrimidin-4-iumyl)thio]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]ethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester chloride IUPAC Name: (4-methoxyphenyl)methyl 3-[(7-amino-2-hydroxy-1-methylimidazo[1,2-c]pyrimidin-4-ium-5-yl)sulfanylmethyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate chloride Traditional Name: 3-[[(7-amino-2-hydroxy-1-methyl-imidazo[1,2-c]pyrimidin-4-ium-5-yl)thio]methyl]-7-[[(2Z)-2-(2-tert-butoxy-2-keto-1,1-dimethyl-ethyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester chloride Formula: C55H56ClN9O9S3 MolecularWeight: 1118.73604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=NC(=CC8=[N+]7C=C(N8C)O)N)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

Isomeric SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)\C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=NC(=CC8=[N+]7C=C(N8C)O)N)C(=O)OCC9=CC=C(C=C9)OC.[Cl-]

InChI

InChI=1S/C55H55N9O9S3.ClH/c1-53(2,3)72-50(69)54(4,5)73-61-43(39-32-75-51(57-39)60-55(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37)46(66)59-44-47(67)64-45(49(68)71-29-33-23-25-38(70-7)26-24-33)34(30-74-48(44)64)31-76-52-58-40(56)27-41-62(6)42(65)28-63(41)52;/h8-28,32,44,48,56H,29-31H2,1-7H3,(H3,57,59,60,65,66);1H/b61-43-;