(6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-[(3,4-diacetyloxyphenyl)carbonylamino]ethanoyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: (6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-[(3,4-diacetyloxyphenyl)carbonylamino]ethanoyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-[(3,4-diacetoxybenzoyl)amino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-[[(3,4-diacetyloxyphenyl)-oxomethyl]amino]-1-oxoethyl]amino]-3-[[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-diacetyloxybenzoyl)amino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-[(3,4-diacetoxybenzoyl)amino]acetyl]amino]-3-[[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C31H27N9O11S3 MolecularWeight: 797.79478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4C(C(C4=O)NC(=O)C(C5=CSC(=N5)N)NC(=O)C6=CC(=C(C=C6)OC(=O)C)OC(=O)C)SC3)C(=O)O)C(=O)O

Isomeric SMILES

CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)C(C5=CSC(=N5)N)NC(=O)C6=CC(=C(C=C6)OC(=O)C)OC(=O)C)SC3)C(=O)O)C(=O)O

InChI

InChI=1S/C31H27N9O11S3/c1-11-6-19(40-31(33-11)37-23(38-40)29(48)49)52-8-15-9-53-27-21(26(45)39(27)22(15)28(46)47)36-25(44)20(16-10-54-30(32)34-16)35-24(43)14-4-5-17(50-12(2)41)18(7-14)51-13(3)42/h4-7,10,20-21,27H,8-9H2,1-3H3,(H2,32,34)(H,35,43)(H,36,44)(H,46,47)(H,48,49)/t20?,21-,27-/m1/s1