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Nafcillin-d5 (sodium)

CAT: 0804-HY-B0555BSSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0555BSSize:1 mg
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Description
Nafcillin-d5 (sodium) is the deuterium labeled Nafcillin sodium. Nafcillin sodium, an antibiotic, is a reversible inhibitor of β-lactamase. Nafcillin sodium can be used for the research of staphylococcal infections[1][2].
CAS Number
1356354-25-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Antibiotic; Beta-lactamase; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Applications
COVID-19-immunoregulation
Field of Research
Infection
Purity
97.8
Solubility
10 mM in DMSO
Smiles
O=C([C@@H]1N2[C@@](SC1(C)C)([H])[C@@H](C2=O)NC(C3=C(OC([2H])([2H])C([2H])([2H])[2H])C=CC4=C3C=CC=C4)=O)O[Na]
Molecular Formula
C21H16D5N2NaO5S
Molecular Weight
441.49
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Tan AK, et, al. Identification of the site of covalent attachment of nafcillin, a reversible suicide inhibitor of beta-lactamase. Biochem J. 1992 Jan 1;281 (Pt 1) (Pt 1) :191-6.|[3]Palmer DL, et, al. Bacterial wound colonization after broad-spectrum versus narrow-spectrum antibiotics. Ann Thorac Surg. 1995 Mar;59 (3) :626-31.|[4]Lawrence I. Mortin, et al. Rapid Bactericidal Activity of Daptomycin against Methicillin-Resistant and Methicillin-Susceptible Staphylococcus aureus Peritonitis in Mice as Measured with Bioluminescent Bacteria. Antimicrob Agents Chemother. 2007 May; 51 (5) : 1787-1794.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported
Isoform
β-lactam

Chemical Information

Nafcillin-d5 Sodium Salt
CAS Number1356354-25-0
PubChem CID71750890
IUPAC Namesodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(1,1,2,2,2-pentadeuterioethoxy)naphthalene-1-carbonyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC21H21N2NaO5S
Molecular Weight441.5
Topological Polar Surface Area124
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity705
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChI
InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1/i1D3,4D2;
InChIKey
AYAPZOUDXCDGIF-LYVUTDJTSA-M
Chemical Structure
2D Structure
2D structure of Nafcillin-d5 Sodium Salt
CAS: 1356354-25-0
CID: 71750890
Formula: C21H21N2NaO5S
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass441.13827096
Monoisotopic Mass441.13827096
Topological Polar Surface Area124 Ų
Heavy Atom Count30
Formal Charge0
Complexity705
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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