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Edoxaban

CAT: 0013-GTR19153711-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19153711-03Size:1 g
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Description
Edoxaban (DU-176) is an oral factor Xa (FXa) inhibitor in clinical development for stroke prevention
CAS Number
480449-71-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (N (C) C) [C@@H] (CC1) C[C@H] ([C@H]1NC (C (NC (C=C2) =NC=C2Cl) =O) =O) NC (C3=NC (CC4) =C (CN4C) S3) =O.O=S (C5=CC=C (C) C=C5) (O) =O
Molecular Formula
C24H30N7O4SCL.C7H8O3S
Molecular Weight
720.259120000001
Notes
For research use only.

Chemical Information

Edoxaban Tosylate

Edoxaban tosylate is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, a platelet aggregation inhibitor and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It contains an edoxaban(1+).

CAS Number480449-71-6
PubChem CID44610678
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid
Molecular FormulaC31H38ClN7O7S2
Molecular Weight720.3
Topological Polar Surface Area228
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count48
Formal Charge0
Complexity1090
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
InChI
InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1
InChIKey
ZLFZITWZOYXXAW-QXXZOGQOSA-N
Chemical Structure
2D Structure
2D structure of Edoxaban Tosylate
CAS: 480449-71-6
CID: 44610678
Formula: C31H38ClN7O7S2
MW: 720.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass719.1962666
Monoisotopic Mass719.1962666
Topological Polar Surface Area228 Ų
Heavy Atom Count48
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
HY-10264-01Edoxaban

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