Ticagrelor Impurity 166

CAT: 1299-RM-T030866-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T030866-02Size:25 mg

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CAS Number

187666-88-2

Synonyms

2- (propylthio) pyrimidine-4,6 (1H,5H) -dione

Molecular Formula

C7H10N2O2S

Molecular Weight

186.23

Target Alternative Name

Ticagrelor

Product Name Synonym

2- (propylthio) pyrimidine-4,6 (1H,5H) -dione

Chemical Information

2-(Propylthio)-4,6(1H,5H)-pyrimidinedione

CAS Number	187666-88-2
PubChem CID	18924956
IUPAC Name	2-propylsulfanyl-1H-pyrimidine-4,6-dione
Molecular Formula	C7H10N2O2S
Molecular Weight	186.23
XLogP	0.9
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	238

SMILES

CCCSC1=NC(=O)CC(=O)N1

InChI

InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h2-4H2,1H3,(H,8,9,10,11)

InChIKey

YGZSWBAYXOXPKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 187666-88-2

CID: 18924956

Formula: C7H10N2O2S

MW: 186.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.23
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	186.04629874
Monoisotopic Mass	186.04629874
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-T030701-01	Ticagrelor Impurity A (Ticagrelor Enantiomer)
RM-T030933-01	Ticagrelor Impurity 233
RM-T030959-01	Ticagrelor Impurity 259
RM-T030968-01	Ticagrelor Impurity 268
RM-T030742-01	Ticagrelor Impurity 16
RM-T030913-01	Ticagrelor Impurity 213
RM-T030747-01	Ticagrelor Impurity 21
RM-T031005-01	Ticagrelor Impurity 305
RM-T031031-01	Ticagrelor Impurity 331
RM-T031029-01	Ticagrelor Impurity 329

Catalog	Name
CS-O-06349	Ticagrelor Impurity A
CS-O-34532	TICAGRELOR IMPURITY
AR-T02050-01	Ticagrelor Impurity G (Ticagrelor Metabolite)
CS-O-61566	Ticagrelor Impurity 27
CS-O-47146	Ticagrelor Impurity 39
CS-O-39777	Ticagrelor Impurity 21
CS-O-13900	Ticagrelor Impurity 7
CS-O-13898	Ticagrelor Impurity 5
CS-O-13896	Ticagrelor Impurity 3
CS-O-13895	Ticagrelor Impurity 2