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(21R) -Argatroban

CAT: 0013-GTR19274022-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274022-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(21R) -Argatroban is a diastereomer of Argatroban and acts as an inhibitor of thrombin, exhibiting anticoagulant properties. This compound is useful in research focused on coagulation inhibition.
CAS Number
121785-71-5
Smiles
S (N[C@H] (C (=O) N1[C@@H] (C (O) =O) C[C@H] (C) CC1) CCCNC (=N) N) (=O) (=O) C2=C3C (=CC=C2) C[C@@H] (C) CN3
Molecular Formula
C23H36N6O5S
Molecular Weight
508.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Argatroban anhydrous, (21R)-
CAS Number121785-71-5
PubChem CID152951
IUPAC Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
Molecular FormulaC23H36N6O5S
Molecular Weight508.6
XLogP1.3
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity887
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=C2NC[C@@H](C3)C
InChI
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1
InChIKey
KXNPVXPOPUZYGB-XYVMCAHJSA-N
Chemical Structure
2D Structure
2D structure of Argatroban anhydrous, (21R)-
CAS: 121785-71-5
CID: 152951
Formula: C23H36N6O5S
MW: 508.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.6
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass508.24678944
Monoisotopic Mass508.24678944
Topological Polar Surface Area189 Ų
Heavy Atom Count35
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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