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Edoxaban Tosylate Monohydrate

CAT: 0127-BUP13400-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
1229194-11-9
Synonyms
DU-176b, DU-176b tosylate Monohydrate, Lixiana, Edoxaban
Purity
=98%
Smiles
O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1

Chemical Information

Edoxaban tosylate monohydrate

Edoxaban tosylate hydrate is a hydrate that is the monohydrate of the tosylate salt of edoxaban. Used 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 tosylate.

CAS Number1229194-11-9
PubChem CID25022378
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;hydrate
Molecular FormulaC31H40ClN7O8S2
Molecular Weight738.3
Topological Polar Surface Area229
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count49
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.O
InChI
InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/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);1H2/t13-,15-,17+;;/m0../s1
InChIKey
PSMMNJNZVZZNOI-SJILXJHISA-N
Chemical Structure
2D Structure
2D structure of Edoxaban tosylate monohydrate
CAS: 1229194-11-9
CID: 25022378
Formula: C31H40ClN7O8S2
MW: 738.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass737.2068313
Monoisotopic Mass737.2068313
Topological Polar Surface Area229 Ų
Heavy Atom Count49
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 Count3
Compound Is CanonicalizedYes

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