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Chemical structure of Argatroban monohydrate

GC35384

Argatroban monohydrate

Also known as (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate

Argatroban (monohydrate) (MD-805 (monohydrate)) is a direct, selective thrombin inhibitor

ChemicalCAS141396-28-3MW526.65FormulaC23H38N6O6S
CAS number
141396-28-3
Molecular weight
526.65
Formula
C23H38N6O6S
Solubility
DMSO： ≥ 100 mg/mL (189·88 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
AIEZTKLTLCMZIA-CZSXTPSTSA-N
Catalogue number
GC35384
Brand
GLPBIO
Computed properties PubChem CID 92721 · TPSA 190 Ų · H-bond donors 6 · H-bond acceptors 9
TPSA
190 Ų
H-bond donors
6
H-bond acceptors
9
Rotatable bonds
9
Heavy atoms
36

SMILES C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O

Computed descriptors from PubChem (CID 92721), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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