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Vorapaxar sulfate

CAT: 0127-BUP08081-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08081-01Size:5 mg
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CAS Number
705260-08-8
Synonyms
SCH 530348 sulfate, Zontivity, vorapaxar monosulfate
Purity
=98%
Smiles
OS(O)(=O)=O.[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC

Chemical Information

Vorapaxar Sulfate

Vorapaxar sulfate is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+).

CAS Number705260-08-8
PubChem CID10077129
IUPAC Nameethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid
Molecular FormulaC29H35FN2O8S
Molecular Weight590.7
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity902
SMILES
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C.OS(=O)(=O)O
InChI
InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
InChIKey
NQRYCIGCIAWEIC-CKLVGUEFSA-N
Chemical Structure
2D Structure
2D structure of Vorapaxar Sulfate
CAS: 705260-08-8
CID: 10077129
Formula: C29H35FN2O8S
MW: 590.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass590.20981541
Monoisotopic Mass590.20981541
Topological Polar Surface Area161 Ų
Heavy Atom Count41
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-V758200-50MGVorapaxar Sulfate
HY-10119A-01Vorapaxar (sulfate)
HY-10119ARVorapaxar (sulfate) (Standard)
TRC-V758202-25MGVorapaxar-d5 Sulfate
A8809-100Vorapaxar

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