Pregabalin Impurity PD 0224378

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CAS Number

466678-44-4

Synonyms

(4S) -1- (4-O-β-D-galactopyranosyl-β-D-glucopyranosyl) -4- (2-methylpropyl) -2-pyrrolidinone

Molecular Formula

C20H35NO11

Molecular Weight

465.50

API Name

Pregabalin

Chemical Information

Unii-zvk8QH9Q2U

CAS Number	466678-44-4
PubChem CID	155923125
IUPAC Name	(4S)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(2-methylpropyl)pyrrolidin-2-one
Molecular Formula	C20H35NO11
Molecular Weight	465.5
XLogP	-2.9
Topological Polar Surface Area	190
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	637

SMILES

CC(C)C[C@H]1CC(=O)N(C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C20H35NO11/c1-8(2)3-9-4-12(24)21(5-9)19-16(28)15(27)18(11(7-23)30-19)32-20-17(29)14(26)13(25)10(6-22)31-20/h8-11,13-20,22-23,25-29H,3-7H2,1-2H3/t9-,10+,11+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey

BSKMCHXCKWARJQ-PZXPMIFTSA-N

Chemical Structure

2D Structure

CAS: 466678-44-4

CID: 155923125

Formula: C20H35NO11

MW: 465.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	465.5
XLogP3	-2.9
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	465.22101093
Monoisotopic Mass	465.22101093
Topological Polar Surface Area	190 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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RM-P180201-01	Pregabalin Impurity A
RM-P180824-01	Pregabalin Impurity 124
RM-P180749-01	Pregabalin Impurity 49
RM-P180823-01	Pregabalin Impurity 123
RM-P180785-01	Pregabalin Impurity 85
RM-P180821-01	Pregabalin Impurity 121
RM-P180806-01	Pregabalin Impurity 106
RM-P180800-01	Pregabalin Impurity 100
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Pregabalin Impurity PD 0224378

Chemical Information

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