(1S,2S,3R,5S)-3-[7-Chloro-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol - CAS 1354945-69-9

Catalog:	BB062455
Product Name:	(1S,2S,3R,5S)-3-[7-Chloro-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol
CAS:	1354945-69-9
Synonyms:	(1S,2S,3R,5S)-3-[7-Chloro-5-(propylsulfanyl)[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Technical Data

IUPAC Name:	3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Description:	(1S,2S,3R,5S)-3-[7-Chloro-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol is an intermediate in the synthesis of metaboltes of Ticagrelor (T437700) which is the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.
Molecular Weight:	389.86
Molecular Formula:	C14H20ClN5O4S
Canonical SMILES:	CCCSC1=NC2=C(C(=N1)Cl)N=NN2C3CC(C(C3O)O)OCCO
InChI:	InChI=1S/C14H20ClN5O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3
InChI Key:	OPHFHASJVWECNO-UHFFFAOYSA-N
Melting Point:	93-96°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C Freezer

Complexity:	442
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	389.092453
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	389.092453
Rotatable Bond Count:	7
Topological Polar Surface Area:	152Å²
Undefined Atom Stereocenter Count:	4
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5