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Argatroban monohydrate

CAT: 0926-FA45612-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FA45612-01Size:50 mg
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CAS Number
141396-28-3
MDL Number
MFCD00895735
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
Molecular Formula
C23H36N6O5S•H2O
Molecular Weight
526.65 g/mol
Controlled
No

Chemical Information

Argatroban (USAN:INN:BAN:JAN)

See also: Argatroban (annotation moved to).

CAS Number141396-28-3
PubChem CID92721
IUPAC Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
Molecular FormulaC23H38N6O6S
Molecular Weight526.7
Topological Polar Surface Area190
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count36
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=C2NCC(C3)C.O
InChI
InChI=1S/C23H36N6O5S.H2O/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);1H2/t14-,15?,17+,18-;/m1./s1
InChIKey
AIEZTKLTLCMZIA-CZSXTPSTSA-N
Chemical Structure
2D Structure
2D structure of Argatroban (USAN:INN:BAN:JAN)
CAS: 141396-28-3
CID: 92721
Formula: C23H38N6O6S
MW: 526.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass526.25735413
Monoisotopic Mass526.25735413
Topological Polar Surface Area190 Ų
Heavy Atom Count36
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-A070200-01Argatroban monohydrate
HY-B0375A-01Argatroban (monohydrate)
HY-B0375AR-01Argatroban (monohydrate) (Standard)
A8363-50Argatroban

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