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Cefbuperazone

CAT: 1596-AR-C01736-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-C01736-05Size:150
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CAS Number
76610-84-9
Synonyms
(6R,7S) -7- ((2R,3S) -2- (4-ethyl-2,3-dioxopiperazine-1-carboxamido) -3-hydroxybutanamido) -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; 7-[[2-[[ (4-Ethyl-2,3-dioxo-1-piperazinyl) carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[ (1-methyl-1H-tetrazol-5-yl) thio]methyl]-8-oxo-, [6R-[6?,7?,7 (2R*,3S*) ]]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Molecular Formula
C22H29N9O9S2
Molecular Weight
627.66
API Name
Cefbuperazone

Chemical Information

Cefbuperazone

Cefbuperazone is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and {N-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-threonyl}amino side groups located at positions 3 and 7beta respectively. It is a peptide and a cephalosporin.

CAS Number76610-84-9
PubChem CID127527
IUPAC Name(6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC22H29N9O9S2
Molecular Weight627.7
XLogP-1
Topological Polar Surface Area280
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1210
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
InChI
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
InChIKey
SMSRCGPDNDCXFR-CYWZMYCQSA-N
Chemical Structure
2D Structure
2D structure of Cefbuperazone
CAS: 76610-84-9
CID: 127527
Formula: C22H29N9O9S2
MW: 627.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.7
XLogP3-1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass627.15296588
Monoisotopic Mass627.15296588
Topological Polar Surface Area280 Ų
Heavy Atom Count42
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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