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Cefoperazone-D5

CAT: 1299-RM-C061765-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C061765-04Size:100 mg
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CAS Number
2410425-70-4
Synonyms
(6R,7R) -7- ((R) -2- (4- (ethyl-d5) -2,3-dioxopiperazine-1-carboxamido) -2- (4-hydroxyphenyl) acetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C25H22D5N9O8S2
Molecular Weight
650.7
Target Alternative Name
Cefoperazone
Product Name Synonym
(6R,7R) -7- ((R) -2- (4- (ethyl-d5) -2,3-dioxopiperazine-1-carboxamido) -2- (4-hydroxyphenyl) acetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

Cefoperazone-d5
CAS Number2410425-70-4
PubChem CID163322498
IUPAC Name(6R,7R)-7-[[(2R)-2-[[2,3-dioxo-4-(1,1,2,2,2-pentadeuterioethyl)piperazine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC25H27N9O8S2
Molecular Weight650.7
XLogP-0.7
Topological Polar Surface Area271
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1250
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
InChI
InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1/i1D3,3D2
InChIKey
GCFBRXLSHGKWDP-JRKCSJSSSA-N
Chemical Structure
2D Structure
2D structure of Cefoperazone-d5
CAS: 2410425-70-4
CID: 163322498
Formula: C25H27N9O8S2
MW: 650.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.7
XLogP3-0.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass650.17378493
Monoisotopic Mass650.17378493
Topological Polar Surface Area271 Ų
Heavy Atom Count44
Formal Charge0
Complexity1250
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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