Rosuvastatin-d3 sodium salt - ≥97%,≥98atom%D , CAS No.1279031-70-7

CAS: 1279031-70-7 Cat. No.: R341344 Molecular Weight: 506.54 PubChem CID: 45359102

GRADE & PURITY ≥97%,≥98 atom% D

Synonyms

(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl-d3)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt | [S-[R*,S*-(E)]]-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl-d3)amino]-5-pyrimidinyl]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(3R, 5S, 6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl-d3)amino]-5-pyrimidinyl]-3, 5-dihydroxy-6-heptenoic Acid Monosodium Salt | [S-[R*, S*-(E)]]-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl-d3)amino]-5-pyrimidinyl]

Specifications & Purity

≥97%, ≥98atom%D

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%, ≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Na+]
• IUPAC Name: sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: RGEBGDYYHAFODH-SYRJKFITSA-M
• INCHI: 1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1/i3D3
• Isomeric SMILES: [2H]C([2H])([2H])N(C1=NC(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)S(=O)(=O)C.[Na+]
• Alternate CAS: 147098-18-8(Unlabelled)
• PubChem CID: 45359102
• Molecular Weight: 506.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Hydroxy fatty acids Unsaturated fatty acids Organosulfonamides Aryl fluorides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Monocarboxylic acids and derivatives Organofluorides Organic sodium salts Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Fluorobenzene - Hydroxy fatty acid - Halobenzene - Organic sulfonic acid amide - Organosulfonic acid amide - Unsaturated fatty acid - Aryl fluoride - Aryl halide - Hydroxy acid - Fatty acyl - Fatty acid - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Carboxylic acid salt - Secondary alcohol - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organic zwitterion - Organic salt - Organic sodium salt - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Alcohol - Organooxygen compound - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): >76° C (dec.)
• Molecular Weight: 506.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 506.169 Da
• Monoisotopic Mass: 506.169 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 773.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3