AG00E90B

60925-61-3 | (6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-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

AG00E90B

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CAS Number	60925-61-3
Catalog Number	AG00E90B(AGN-PC-0SY4K5)
Chemical Name	(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-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
IUPAC Name	(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI	InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
InChI Key	SLAYUXIURFNXPG-CRAIPNDOSA-N
MDL Number	MFCD00210833
Molecular Formula	C20H21N7O6S2
Molecular Weight	519.5540
SMILES	O=C(C(N12)=C(CSC3=NN=NN3CC(O)=O)CS[C@]2([H])[C@H](NC(CC4=CC=CC=C4CN)=O)C1=O)O
UNII	8M1YF8951V
Synonyms	7-(alpha-(2-aminomethylphenyl)acetamido)-3-((1-carboxymethyltetrazol-5-ylthio)methyl)-3-cephem-4-carboxylic acid, BL-S 786, BL-S786R, cefaronide, ceforanide, ceforanide, monosodium salt, CEFORANIDE, Precef, 60925-61-3, Ceforanido, Ceforanidum, Ceforanidum [INN-Latin], Ceforanido [INN-Spanish], BL-S786, bl s786, BL-S 786, Radacef, UNII-8M1YF8951V, C20H21N7O6S2, CHEBI:3495, (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8M1YF8951V, (6R,7R)-7-(2-(alpha-Amino-o-tolyl)acetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(o-(Aminomethyl)phenylacetamido)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid, (6R-trans)-7-(((2-(Aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, (6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-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, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-(aminomethyl)phenyl)acetyl)amino)-3-(((1-(carboxymethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-trans)-, 7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid, Ceforanide [USAN:INN:BAN], Precef (TN), Ceforanide (USP/INN), SR-01000872614, Ceforanide [USAN:USP:INN:BAN], NCGC00016897-01, CAS-60925-61-3, AC1Q6LON, Prestwick0_000470, Prestwick1_000470, Prestwick2_000470, Prestwick3_000470, DSSTox_CID_2760, AC1L2A0U, DSSTox_RID_76719, DSSTox_GSID_22760, BSPBio_000580, SCHEMBL122072, SPBio_002519, BPBio1_000638, CHEMBL1201046, DTXSID1022760, HMS1569M22, HMS2096M22, HMS3713M22, ZINC3830434, Tox21_110670, API0009042, CCG-220470, DB00923, (6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]thio}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid, AN-39394, AS-15783, Q766, SC-89759, LS-176135, AB00513845, FT-0698679, C06884, D00259, 925C613, SR-01000872614-2, SR-01000872614-3, BRD-K37848908-001-03-1, Ceforanide sodium, CEFONICID SODIUM, ceforanide monosodium salt, D06OUL, Ceforanide [USAN:BAN:INN], BL-S786R, CID43507, C20-H21-N7-O6-S2, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R-trans)-,

Complexity	905
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	519.099g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	519.551g/mol
Monoisotopic Mass	519.099g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	244A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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