AG01CCIB

Name: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
Brand: Angene Chemical
SKU: AG01CCIB

56796-20-4 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-

Chemical structure of 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-, CAS 56796-20-4

AG01CCIB

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CAS Number	56796-20-4
Catalog Number	AG01CCIB(AGN-PC-0SMEVS)
Chemical Name	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
EC Number	260-384-2
IUPAC Name	(6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI	InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
InChI Key	SNBUBQHDYVFSQF-HIFRSBDPSA-N
MDL Number	MFCD00865068
Molecular Formula	C15H17N7O5S3
Molecular Weight	471.5344
SMILES	C(#N)CSCC(=O)N[C@]1([C@H]2SCC(=C(N2C1=O)C(=O)O)CSC1=NN=NN1C)OC
UNII	3J962UJT8H
Synonyms	Cefmetazole, Cefmetazole Monosodium Salt, Cefmetazole Sodium, Cefmetazon, CS 1170, CS-1170, CS1170, Monosodium Salt, Cefmetazole, Salt, Cefmetazole Monosodium, Sodium, Cefmetazole, U 72791A, U-72791A, U72791A, Zefazone, cefmetazole, 56796-20-4, Cefmetazolum, Cefmetazolo, Cefmetazolum [INN-Latin], Cefmetazolo [INN-Spanish], CS 1170, SKF 83088, UNII-3J962UJT8H, CHEBI:3489, U 72791, C15H17N7O5S3, EINECS 260-384-2, BRN 0634647, 3J962UJT8H, (6R,7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, U-72791, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((cyanomethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-cis)-, Cefmetazole [USAN:INN], Cefmetazole Monosodium Salt, Cefmetazole (USP/INN), Cefmetazole [USAN:USP:INN], Cefmetazole, free acid, Prestwick0_000700, Prestwick1_000700, Prestwick2_000700, Prestwick3_000700, Epitope ID:116204, AC1L26WS, Lopac0_000266, BSPBio_000859, SCHEMBL147832, SPBio_002780, BPBio1_000945, CHEMBL1201195, DTXSID7022756, BCP11998, ZINC3830417, BDBM50350471, MFCD00865068, AKOS015896219, DB00274, (6R,7S)-7-({[(cyanomethyl)thio]acetyl}amino)-7-(methyloxy)-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-(2-((Cyanomethyl)thio)acetamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, sodium salt, AC-13154, AN-40038, CC-25566, SC-90316, LS-150046, FT-0603045, C08103, D00910, A831178, C-22716, I06-1563, J-700159, (6R,7S)-7-(2-(cyanomethylthio)acetamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-[[2-(cyanomethylthio)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-[2-(cyanomethylsulfanyl)ethanoylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R-cis)-7-[[[(Cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7beta-{[(cyanomethyl)sulfanyl]acetamido}-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid, Cefmetazon, Zefazone, Cefmetazole acid, CEFMETAZOLE SODIUM, Sodium, Cefmetazole, D05UBX, Monosodium Salt, Cefmetazole, Salt, Cefmetazole Monosodium, CEFMETAZOLE SODIUM SALT, CS-1170, U-72791A, CID42008, CS1170, C15-H17-N7-O5-S3, U72791A, U 72791A, D015311, 56796-39-5, CMZ, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R-cis)-, 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid,

Complexity	818
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	471.045g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	471.525g/mol
Monoisotopic Mass	471.045g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	239A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.6

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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