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Deshydroxyethoxy ticagrelor

CAT: 0127-PC111642-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-PC111642-03Size:10 mg
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CAS Number
220347-05-7
Purity
95%
Smiles
O[C@H]([C@@H]([C@H](C1)O)O)[C@@H]1N2C3=NC(SCCC)=NC(N[C@H]4[C@H](C5=CC(F)=C(C=C5)F)C4)=C3N=N2

Chemical Information

AR-C124910XX

active metabolite of ticagrelor

CAS Number220347-05-7
PubChem CID49846084
IUPAC Name(1S,2R,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
Molecular FormulaC21H24F2N6O3S
Molecular Weight478.5
XLogP2.2
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity688
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1
InChIKey
XYLIQTKEYHWYGG-XUNGLMTJSA-N
Chemical Structure
2D Structure
2D structure of AR-C124910XX
CAS: 220347-05-7
CID: 49846084
Formula: C21H24F2N6O3S
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass478.15986615
Monoisotopic Mass478.15986615
Topological Polar Surface Area155 Ų
Heavy Atom Count33
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
PC109241-01Ticagrelor
BUP17709-01Ticagrelor
BUP02360-01Ticagrelor metabolite M5
PC1026864N- ((1R,2S) -2- (3,4-Difluorophenyl) cyclopropyl) -N- (3- ((1R,2S,3S,4S) -2,3-dihydroxy-4- (2-hydroxyethoxy) cyclopentyl) -5- (propylthio) -3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl) nitrous amide (Ticagrelor Impurity)

Alternative Products

CatalogName
sc-499500Deshydroxyethoxy ticagrelor
TRC-D290047-10MGDeshydroxyethoxy Ticagrelor-d7
CS-T-95463Deshydroxyethoxy Ticagrelor D7
TRC-D446270-1GDeshydroxyethoxy-2,3-O-(dimethylmethylene) Ticagrelor
CS-T-89614Deshydroxyethoxy-2,3-O- (dimethylmethylene) Ticagrelor
163676Deshydroxyethoxy Ticagrelor-4’-O-β-D-glucuronide
CS-T-94567Deshydroxyethoxy-2,3-O- (dimethylmethylene) Ticagrelor-d7
TRC-D290300-100MGDeshydroxyethoxy Ticagrelor-4’-O-beta-D-glucuronide
TRC-D446272-2.5MGDeshydroxyethoxy-2,3-O-(dimethylmethylene) Ticagrelor-d7
021849Ticagrelor

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