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274693-27-5 molecular structure
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(1S,2S,3R,5S)-3-(7-{[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

ChemBase ID: 178637
Molecular Formular: C23H28F2N6O4S
Molecular Mass: 522.5680264
Monoisotopic Mass: 522.18608085
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C1[C@@H](C1)Nc1nc(nc2c1nnn2[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO)SCCC)F)F
Canonical SMILES:
CCCSc1nc(N[C@@H]2CC2c2ccc(c(c2)F)F)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO
InChI:
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12?,15-,16-,17+,19+,20-/m1/s1
InChIKey:
OEKWJQXRCDYSHL-KNSXFORMSA-N

Cite this record

CBID:178637 http://www.chembase.cn/molecule-178637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,5S)-3-(7-{[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
IUPAC Traditional name
(1S,2S,3R,5S)-3-(7-{[(1R)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Synonyms
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-D1,2-Cyclopentanediolifluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
AR-C 126532XX
AZD 6140
Ticagrelor
CAS Number
274693-27-5
PubChem SID
164234547
PubChem CID
71752569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T437700 external link Add to cart
PubChem 71752569 external link
Data Source Data ID Price
TRC
T437700 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.944779  H Acceptors
H Donor LogD (pH = 5.5) 2.2786 
LogD (pH = 7.4) 2.2786658  Log P 2.278668 
Molar Refractivity 142.1332 cm3 Polarizability 49.54286 Å3
Polar Surface Area 138.44 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
149-154°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T437700 external link
Ticagrelor, the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel. Used in the treatment of acute coronary syndromes (ACS).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Matetzky, S., et al.: Circulation, 109, 3171 (2004)
  • • Bassand, J., et al.: Eur. Heart J., 28, 1598 (2004)
  • • Jakubowski, J., et al.: Cardiovasc. Drug Rev., 25, 357 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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