Sitagliptin-N-sulfate

ISO 17034:
Catalog Number : CS-P-00283
CAS Number : 940002-57-3
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What is the Chemical Information of Sitagliptin-N-sulfate?

Chemical Name : Sitagliptin-N-sulfate
Category : Metabolites

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Canonical SMILES : C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O
Isomeric SMILES : C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O
InChI : InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1
InchIKey : AOWQKFDVSZMKPA-SECBINFHSA-N
IUPAC Name : [(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]sulfamic acid
Exact Mass : 487.07489412