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Vildagliptin-D7

CAT: 1299-RM-V163281-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V163281-01Size:10 mg
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CAS Number
1133208-42-0
Synonyms
Vildagliptin-d7
Molecular Formula
C17H18D7N3O2
Molecular Weight
310.44
Target Alternative Name
Vildagliptin
Product Name Synonym
Vildagliptin-d7

Chemical Information

Vildagliptin-d7
CAS Number1133208-42-0
PubChem CID25255151
IUPAC Name(2S)-2,3,3,4,4,5,5-heptadeuterio-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
Molecular FormulaC17H25N3O2
Molecular Weight310.44
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(C(C(C(N1C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)([2H])[2H])([2H])[2H])([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/i1D2,2D2,3D2,14D
InChIKey
SYOKIDBDQMKNDQ-KRANLNKXSA-N
Chemical Structure
2D Structure
2D structure of Vildagliptin-d7
CAS: 1133208-42-0
CID: 25255151
Formula: C17H25N3O2
MW: 310.44
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.44
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass310.23861427
Monoisotopic Mass310.23861427
Topological Polar Surface Area76.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity523
Isotope Atom Count7
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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