Sitagliptin tartrate hemihydrateProduct ingredient for Sitagliptin
- Name
- Sitagliptin tartrate hemihydrate
- Drug Entry
- Sitagliptin
Sitagliptin is an oral dipeptidyl peptidase-4 (DPP-4) inhibitor used in conjunction with diet and exercise to improve glycemic control in patients with type 2 diabetes mellitusLabel,4,1,2. The effect of this medication leads to glucose dependent increases in insulin and decreases in glucagon to improve control of blood sugarLabel,1. Sitagliptin was granted FDA approval on October 16, 20066.
- Accession Number
- DBSALT003501
- Structure
Structure for Sitagliptin tartrate hemihydrate (DBSALT003501)
- Synonyms
- 1,2,4-TRIAZOLO(4,3-A)PYRAZINE, 7-((3R)-3-AMINO-1-OXO-4-(2,4,5-TRIFLUOROPHENYL)BUTYL)-5,6,7,8-TETRAHYDRO-3-(TRIFLUOROMETHYL)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE, HYDRATE (2:2:1) / SITAGLIPTIN (+)-TARTRATE HEMIHYDRATE
- UNII
- 79C7Y78XGP
- CAS Number
- 862156-93-2
- Weight
- Average: 1132.828
Monoisotopic: 1132.279598713 - Chemical Formula
- C40H44F12N10O15
- InChI Key
- JEMGLDGZRMYQLM-RFGXFKENSA-N
- InChI
- InChI=1S/2C16H15F6N5O.2C4H6O6.H2O/c2*17-10-6-12(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;2*5-1(3(7)8)2(6)4(9)10;/h2*4,6,9H,1-3,5,7,23H2;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*9-;2*1-,2-;/m1111./s1
- IUPAC Name
- bis((2R,3R)-2,3-dihydroxybutanedioic acid) bis((3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one) hydrate
- SMILES
- O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.26 Chemaxon pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 77.04 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 87.49 m3·mol-1 Chemaxon Polarizability 32.48 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon