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2-Hydroxy Atorvastatin-d5 (disodium)

CAT: 0804-HY-143840S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-143840S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2-Hydroxy Atorvastatin-d5 disodium is the deuterium labeled 2-Hydroxy Atorvastatin disodium[1]. 2-Hydroxy atorvastatin calcium salt is a hydroxy metabolite of Atorvastatin calcium salt. Atorvastatin is a potent HMG-CoA reductase inhibitor with an IC50 value of 8 nM.
CAS Number
1276537-19-9
UNSPSC
12352005
Target
Drug Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Purity
95.0
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(C(C)C)N(CC[C@@H](O)C[C@@H](O)CC(O[Na])=O)C(C2=CC=C(C=C2)F)=C1C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])NC4=C(C=CC=C4)O[Na]
Molecular Formula
C33H28D5FN2Na2O6
Molecular Weight
623.63
References & Citations
[1]Borek-Dohalský V, et al. Validated HPLC-MS-MS method for simultaneous determination of atorvastatin and 2-hydroxyatorvastatin in human plasma-pharmacokinetic study. Anal Bioanal Chem. 2006 Sep;386 (2) :275-85.|[2]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

2-Hydroxy Atorvastatin-d5 Disodium Salt
CAS Number1276537-19-9
PubChem CID45039407
IUPAC Namedisodium;(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC33H33FN2Na2O6
Molecular Weight623.6
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity856
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3[O-])C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F)[2H])[2H].[Na+].[Na+]
InChI
InChI=1S/C33H35FN2O6.2Na/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;;/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);;/q;2*+1/p-2/t24-,25-;;/m1../s1/i3D,4D,5D,8D,9D;;
InChIKey
KNVKONHBFPQVPI-SZNAXHTISA-L
Chemical Structure
2D Structure
2D structure of 2-Hydroxy Atorvastatin-d5 Disodium Salt
CAS: 1276537-19-9
CID: 45039407
Formula: C33H33FN2Na2O6
MW: 623.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass623.24318723
Monoisotopic Mass623.24318723
Topological Polar Surface Area138 Ų
Heavy Atom Count44
Formal Charge0
Complexity856
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-027812-Hydroxy Atorvastatin-d5 Disodium
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CS-O-027804-Hydroxy Atorvastatin-d5 Disodium
TRC-H828962-1MG4-Hydroxy Atorvastatin-d5 Disodium Salt
279012-014-Hydroxy atorvastatin disodium salt
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H9036-30DP-Hydroxy Atorvastatin, Disodium Salt
411927-0112-Hydroxy Taurolithocholic Acid-2,2,3,4,4-d5 Sulfate Disodium Salt
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