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Napsagatran hydrate

CAT: 0013-GTR19204035-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204035-02Size:100 mg
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Description
Napsagatran hydrate is a potent and selective thrombin inhibitor. It is a valuable research tool for studying coagulation and thrombosis in both in vitro enzymatic assays and in vivo animal models of hemostasis and cardiovascular disease.
CAS Number
159668-20-9
Field of Research
Protein Biochemistry
Smiles
N (C ([C@@H] (NS (=O) (=O) C1=CC2=C (C=C1) C=CC=C2) CC (NC[C@H]3CN (C (=N) N) CCC3) =O) =O) (CC (O) =O) C4CC4.O
Molecular Formula
C26H36N6O7S
Molecular Weight
576.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Napsagatran
CAS Number159668-20-9
PubChem CID11954363
IUPAC Name2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid;hydrate
Molecular FormulaC26H36N6O7S
Molecular Weight576.7
Topological Polar Surface Area195
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity1030
SMILES
C1C[C@H](CN(C1)C(=N)N)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.O
InChI
InChI=1S/C26H34N6O6S.H2O/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21;/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35);1H2/t17-,22-;/m0./s1
InChIKey
TYAMPCPJIDBUQW-ZLLYMXMVSA-N
Chemical Structure
2D Structure
2D structure of Napsagatran
CAS: 159668-20-9
CID: 11954363
Formula: C26H36N6O7S
MW: 576.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data

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