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Cangrelor Impurity 3

CAT: 1596-AR-C01221-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAS Number
163706-58-9
Synonyms
(2R,3S,4R,5R) -2- (hydroxymethyl) -5- (6- ((2- (methylthio) ethyl) amino) -2- ((3,3,3-trifluoropropyl) thio) -9H-purin-9-yl) tetrahydrofuran-3,4-diol; N-?[2-? (Methylthio) ?ethyl]?-?2-?[ (3, ?3, ?3-?trifluoropropyl) ?thio]?-adenosine.
Molecular Formula
C16H22F3N5O4S2
Molecular Weight
469.5
API Name
Cangrelor

Chemical Information

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol
CAS Number163706-58-9
PubChem CID10600409
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
Molecular FormulaC16H22F3N5O4S2
Molecular Weight469.5
XLogP2.6
Topological Polar Surface Area176
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity556
SMILES
CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1
InChIKey
ZGVUPMJCZYBIDI-IDTAVKCVSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)tetrahydrofuran-3,4-diol
CAS: 163706-58-9
CID: 10600409
Formula: C16H22F3N5O4S2
MW: 469.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.5
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass469.10653103
Monoisotopic Mass469.10653103
Topological Polar Surface Area176 Ų
Heavy Atom Count30
Formal Charge0
Complexity556
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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