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Argatroban Impurity G

CAT: 1299-RM-A070207-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A070207-01Size:10 mg
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CAS Number
74874-10-5
Synonyms
(2R,4R) -4-methyl-1- ((S) -2- (3-methylquinoline-8-sulfonamido) -5- (3-nitroguanidino) pentanoyl) piperidine-2-carboxylic acid
Molecular Formula
C23H31N7O7S
Molecular Weight
549.6
Target Alternative Name
Argatroban
Product Name Synonym
(2R,4R) -4-methyl-1- ((S) -2- (3-methylquinoline-8-sulfonamido) -5- (3-nitroguanidino) pentanoyl) piperidine-2-carboxylic acid

Chemical Information

N-Nitro tetradehydroargatroban
CAS Number74874-10-5
PubChem CID57514094
IUPAC Name(2R,4R)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
Molecular FormulaC23H31N7O7S
Molecular Weight549.6
XLogP1.7
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity997
SMILES
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NS(=O)(=O)C2=CC=CC3=C2N=CC(=C3)C
InChI
InChI=1S/C23H31N7O7S/c1-14-8-10-29(18(12-14)22(32)33)21(31)17(6-4-9-25-23(24)27-30(34)35)28-38(36,37)19-7-3-5-16-11-15(2)13-26-20(16)19/h3,5,7,11,13-14,17-18,28H,4,6,8-10,12H2,1-2H3,(H,32,33)(H3,24,25,27)/t14-,17+,18-/m1/s1
InChIKey
XBDLKMBSCAVLDV-FHLIZLRMSA-N
Chemical Structure
2D Structure
2D structure of N-Nitro tetradehydroargatroban
CAS: 74874-10-5
CID: 57514094
Formula: C23H31N7O7S
MW: 549.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.6
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass549.20056753
Monoisotopic Mass549.20056753
Topological Polar Surface Area221 Ų
Heavy Atom Count38
Formal Charge0
Complexity997
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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