Selatogrel - ≥99% , CAS No.1159500-34-1

CAS: 1159500-34-1 Cat. No.: S1239385 Molecular Weight: 618.6 PubChem CID: 59534142

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

≥99%

Product Properties

• ALogP: 0.6

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(C4)OC
• IUPAC Name: [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• InChIKey: FYXHWMQPCJOJCH-GMAHTHKFSA-N
• INCHI: 1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1
• Isomeric SMILES: CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC
• Alternate CAS: 1159500-34-1
• PubChem CID: 59534142
• MeSH Entry Terms: ((2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3S)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic acid;ACT-246475;selatogrel
• Molecular Weight: 618.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Pyrimidinecarboxylic acids and derivatives Piperazine carboxylic acids 2-heteroaryl carboxamides Dialkylarylamines Aminopyrimidines and derivatives Benzene and substituted derivatives Imidolactams Tertiary carboxylic acid amides Pyrrolidines Carbamate esters Organic phosphonic acids Heteroaromatic compounds Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Carbonyl compounds Organophosphorus compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Piperazine-1-carboxylic acid - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Piperazine - Pyrimidine - Benzenoid - Imidolactam - 1,4-diazinane - Pyrrolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Organophosphonic acid - Heteroaromatic compound - Organophosphonic acid derivative - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

• Molecular Weight: 618.600 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 618.257 Da
• Monoisotopic Mass: 618.257 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 986.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1