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Vildagliptin dihydrate 50mg

CAT: 0628-A21898-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21898-50Size:50 mg
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CAS Number
2133364-01-7

Chemical Information

CID 167996054
CAS Number2133364-01-7
PubChem CID167996054
IUPAC Name(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;dihydrate
Molecular FormulaC17H29N3O4
Molecular Weight339.4
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity523
SMILES
C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C#N.O.O
InChI
InChI=1S/C17H25N3O2.2H2O/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;2*1H2/t12-,13+,14-,16?,17?;;/m0../s1
InChIKey
MVOBUCAQTXEOGS-XQOPLDTQSA-N
Chemical Structure
2D Structure
2D structure of CID 167996054
CAS: 2133364-01-7
CID: 167996054
Formula: C17H29N3O4
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass339.21580641
Monoisotopic Mass339.21580641
Topological Polar Surface Area78.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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