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Vildagliptin O-ß-D-glucuronide

CAT: 0127-BICL2346-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
1147403-03-9
Smiles
O[C@@H]1[C@@H](O)[C@H](OC23CC4CC(CC(C4)(C2)NCC(=O)N5CCC[C@H]5C#N)C3)O[C@@H]([C@H]1O)C(=O)O

Chemical Information

Vildagliptin beta-D-glucuronide
CAS Number1147403-03-9
PubChem CID71752941
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(5S,7R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC23H33N3O8
Molecular Weight479.5
XLogP-2.7
Topological Polar Surface Area173
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity875
SMILES
C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C#N
InChI
InChI=1S/C23H33N3O8/c24-9-14-2-1-3-26(14)15(27)10-25-22-5-12-4-13(6-22)8-23(7-12,11-22)34-21-18(30)16(28)17(29)19(33-21)20(31)32/h12-14,16-19,21,25,28-30H,1-8,10-11H2,(H,31,32)/t12-,13+,14-,16-,17-,18+,19-,21-,22?,23?/m0/s1
InChIKey
PSIDBGKCTWXOHS-BADMEQAASA-N
Chemical Structure
2D Structure
2D structure of Vildagliptin beta-D-glucuronide
CAS: 1147403-03-9
CID: 71752941
Formula: C23H33N3O8
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP3-2.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass479.22676502
Monoisotopic Mass479.22676502
Topological Polar Surface Area173 Ų
Heavy Atom Count34
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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