argatroban

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 79
Total Number of Articles : 445
PubChem 92721
Molecular Formula

C23H38N6O6S

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

synonyms
  • Argatroban monohydrate
  • argatroban
  • 141396-28-3
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Properties
Property Value
MW 526.7 g/mol
HBD 6
HBA 9
Rotatable Bond Count 9
Exact Mass 526.25735413 g/mol
Monoisotopic Mass 526.25735413 g/mol
Heavy Atom Count 36
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 2
Complexity 887
xlogp None
Topological Polar Surface Area 190