Ticagrelor Acetonide - ≥95% , CAS No.274693-26-4

CAS: 274693-26-4 Cat. No.: A588519 Formula: C₂₆H₃₂F₂N₆O₄S Molecular Weight: 562.63 EC Number: 682-426-2

GRADE & PURITY ≥95%

Synonyms

2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-difluorophenyl)-cyclopropyl]amino}-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol | 2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluoro

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-difluorophenyl)-cyclopropyl]amino}-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl}oxy)ethanol | 2-({(3aR,4S,6R,6aS)-6-[7-{[(1R,2S)-2-(3,4-Difluoro

Specifications & Purity

≥95%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C4C3OC(O4)(C)C)OCCO)NC5CC5C6=CC(=C(C=C6)F)F

IUPAC Name

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

InChIKey

WLEOHEIRUFTYCF-FYEBJQQMSA-N

INCHI

1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1

Isomeric SMILES

CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F

Molecular Weight

562.63

Reaxy-Rn

44955608

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44955608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Secondary alkylarylamines Ketals Fluorobenzenes Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Aryl fluorides Triazoles Heteroaromatic compounds 1,3-dioxolanes Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aryl thioether - Ketal - Alkylarylthioether - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Meta-dioxolane - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Ether - Dialkyl ether - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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

• Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 52 - 60°C
• Molecular Weight: 562.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 562.217 Da
• Monoisotopic Mass: 562.217 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 852.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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