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Sitagliptin-d4 Phosphate

CAT: 0024-sc-220106Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-220106Size:1 mg
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CAS Number
1432063-88-1

Chemical Information

Sitagliptin-d4 (phosphate)
CAS Number1432063-88-1
PubChem CID76973667
IUPAC Name(3R)-3-amino-1-[5,5,6,6-tetradeuterio-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
Molecular FormulaC16H18F6N5O5P
Molecular Weight509.33
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity616
SMILES
[2H]C1(C(N2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N)([2H])[2H])[2H].OP(=O)(O)O
InChI
InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m1./s1/i1D2,2D2;
InChIKey
IQFYVLUXQXSJJN-GKIQQKSJSA-N
Chemical Structure
2D Structure
2D structure of Sitagliptin-d4 (phosphate)
CAS: 1432063-88-1
CID: 76973667
Formula: C16H18F6N5O5P
MW: 509.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass509.12008165
Monoisotopic Mass509.12008165
Topological Polar Surface Area155 Ų
Heavy Atom Count33
Formal Charge0
Complexity616
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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C3966-250Sitagliptin (phosphate)
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