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Ticagrelor Related Compound 29

CAT: 1596-AR-T02085-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02085-01Size:10 Units
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CAS Number
1265919-24-1
Synonyms
Ethyl 2- (((3aR,4S,6R,6aS) -6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl) oxy) acetate
Molecular Formula
C12H21NO5
Molecular Weight
259.3
API Name
Ticagrelor

Chemical Information

ethyl 2-{[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}acetate
CAS Number1265919-24-1
PubChem CID70854858
IUPAC Nameethyl 2-[[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
Molecular FormulaC12H21NO5
Molecular Weight259.30
XLogP0
Topological Polar Surface Area80
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity320
SMILES
CCOC(=O)CO[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N
InChI
InChI=1S/C12H21NO5/c1-4-15-9(14)6-16-8-5-7(13)10-11(8)18-12(2,3)17-10/h7-8,10-11H,4-6,13H2,1-3H3/t7-,8+,10+,11-/m1/s1
InChIKey
UBOHBTKTTNSMEV-YKDSUIRESA-N
Chemical Structure
2D Structure
2D structure of ethyl 2-{[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}acetate
CAS: 1265919-24-1
CID: 70854858
Formula: C12H21NO5
MW: 259.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight259.30
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass259.14197277
Monoisotopic Mass259.14197277
Topological Polar Surface Area80 Ų
Heavy Atom Count18
Formal Charge0
Complexity320
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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CS-EO-02804Ticagrelor Related Compound 91
CS-EO-00311Ticagrelor Related Compound 49
RM-T030752-01Ticagrelor Related Compound Ii
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CS-O-14123Ticagrelor Related Compound B
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