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Vildagliptin-D3

CAT: 1299-RM-V163280-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V163280-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217546-82-1
Synonyms
Vildagliptin-d3
Molecular Formula
C17H22D3N3O2
Molecular Weight
306.42
Target Alternative Name
Vildagliptin
Product Name Synonym
Vildagliptin-d3

Chemical Information

(2S)-1-(N-((5R,7S)-3-Hydroxytricyclo(3.3.1.1~3,7~)decan-1-yl)glycyl)(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile
CAS Number1217546-82-1
PubChem CID71752939
IUPAC Name(2S)-2,5,5-trideuterio-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
Molecular FormulaC17H25N3O2
Molecular Weight306.42
XLogP0.9
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity523
SMILES
[2H][C@]1(CCC(N1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)([2H])[2H])C#N
InChI
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1/i3D2,14D
InChIKey
SYOKIDBDQMKNDQ-COZVPQRFSA-N
Chemical Structure
2D Structure
2D structure of (2S)-1-(N-((5R,7S)-3-Hydroxytricyclo(3.3.1.1~3,7~)decan-1-yl)glycyl)(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile
CAS: 1217546-82-1
CID: 71752939
Formula: C17H25N3O2
MW: 306.42
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight306.42
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass306.21350729
Monoisotopic Mass306.21350729
Topological Polar Surface Area76.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity523
Isotope Atom Count3
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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