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Sitagliptin-[d4] phosphate

General Information
Catalog: BLP-004246
CAS: 1432063-88-1
Molecular Formula: C16H14D4F6N5O5P
Molecular Weight: 509.33
Chemical Structure
Sitagliptin-[d4] phosphate
Description Isotopic labelled Sitagliptin phosphate is a potent inhibitor of DPP4 in Caco-2 cell extracts.
Synonyms 7-[(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine-d4 Phosphate; Januvia-d4; MK 0431-d4
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
Related CAS 654671-78-0 (unlabelled)
Canonical SMILES C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.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;
InChI Key IQFYVLUXQXSJJN-GKIQQKSJSA-N
Melting Point 193-195°C
Purity >97%
Solubility Soluble in Methanol (Slightly, Heated), Water (Slightly)
Appearance White to Off-white Solid
Storage Store at-20°C

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