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Cangrelor Impurity 4

CAT: 1596-AR-C01225-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01225-02Size:25 Units
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CAS Number
1830294-26-2
Synonyms
(2R,3R,4R,5R) -2- (acetoxymethyl) -5- (6- ((2- (methylthio) ethyl) amino) -2- ((3,3,3-trifluoropropyl) thio) -9H-purin-9-yl) tetrahydrofuran-3,4-diyl diacetate; N-[2- (Methylthio) ethyl]-2-[ (3,3,3-trifluoropropyl) thio]-adenosine 2’,3’,5’-Triacetate.
Molecular Formula
C22H28F3N5O7S2
Molecular Weight
595.61
API Name
Cangrelor

Chemical Information

Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, 2',3',5'-triacetate
CAS Number1830294-26-2
PubChem CID165341391
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methyl acetate
Molecular FormulaC22H28F3N5O7S2
Molecular Weight595.6
XLogP2.9
Topological Polar Surface Area194
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count39
Formal Charge0
Complexity861
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)SCCC(F)(F)F)NCCSC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H28F3N5O7S2/c1-11(31)34-9-14-16(35-12(2)32)17(36-13(3)33)20(37-14)30-10-27-15-18(26-6-8-38-4)28-21(29-19(15)30)39-7-5-22(23,24)25/h10,14,16-17,20H,5-9H2,1-4H3,(H,26,28,29)/t14-,16-,17-,20-/m1/s1
InChIKey
BHXXFBCYKOTNPY-WVSUBDOOSA-N
Chemical Structure
2D Structure
2D structure of Adenosine, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, 2',3',5'-triacetate
CAS: 1830294-26-2
CID: 165341391
Formula: C22H28F3N5O7S2
MW: 595.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight595.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass595.13822508
Monoisotopic Mass595.13822508
Topological Polar Surface Area194 Ų
Heavy Atom Count39
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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