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4-Desfluoro Sitagliptin

ISO 17034:

Chemical Name : 4-Desfluoro Sitagliptin
Catalog Number : CS-TB-14828
CAS Number : 1345822-87-8
Status :
Category : Sitagliptin Impurities
Molecular Weight : 487.32 g/mol mol/g
Molecular Formula : C16H19F5N5O5P

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Canonical SMILES : C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=C(C=CC(=C3)F)F)N.OP(=O)(O)O
Isomeric SMILES : C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=CC(=C3)F)F)N.OP(=O)(O)O
InChI : InChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1
IUPAC Name : (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
Exact Mass : 487.10439653