Cangrelor Impurity 8

CAT: 1596-AR-C01229-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C01229-02Size:25 Units

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CAS Number

1830294-25-1

Synonyms

N-[2- (Methylthio) ethyl]-2-[ (3,3,3-trifluoropropyl) thio]-9H-purin-6-amine

Molecular Formula

C11H14F3N5S2

Molecular Weight

337.38

API Name

Cangrelor

Chemical Information

N-(2-(Methylthio)ethyl)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-6-amine

CAS Number	1830294-25-1
PubChem CID	118970579
IUPAC Name	N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)-7H-purin-6-amine
Molecular Formula	C11H14F3N5S2
Molecular Weight	337.4
XLogP	3.4
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	21
Formal Charge	0
Complexity	321

SMILES

CSCCNC1=NC(=NC2=C1NC=N2)SCCC(F)(F)F

InChI

InChI=1S/C11H14F3N5S2/c1-20-5-3-15-8-7-9(17-6-16-7)19-10(18-8)21-4-2-11(12,13)14/h6H,2-5H2,1H3,(H2,15,16,17,18,19)

InChIKey

JNDPACLVBHNENT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1830294-25-1

CID: 118970579

Formula: C11H14F3N5S2

MW: 337.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	337.4
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	337.06427230
Monoisotopic Mass	337.06427230
Topological Polar Surface Area	117 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	321
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
AR-C01226-01	Cangrelor Impurity 5
AR-C01225-01	Cangrelor Impurity 4
AR-C01230-01	Cangrelor Impurity 9
AR-C05937-01	Cangrelor Impurity 13
AR-C01231-01	Cangrelor Impurity 10
AR-C01221-01	Cangrelor Impurity 3
AR-C05933-01	Cangrelor Impurity 11
AR-C01223-01	Cangrelor Impurity 1
AR-C05934-01	Cangrelor Impurity 12
AR-C01224-01	Cangrelor Phosphate Impurity