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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H15F6N5O.ClH
Molecular Weight 443.775
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SITAGLIPTIN HYDROCHLORIDE

SMILES

Cl.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=C(F)C=C(F)C(F)=C3

InChI

InChIKey=PNXSHNOORJKXDW-SBSPUUFOSA-N
InChI=1S/C16H15F6N5O.ClH/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;/h4,6,9H,1-3,5,7,23H2;1H/t9-;/m1./s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C16H15F6N5O
Molecular Weight 407.3136
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:37:05 UTC 2023
Edited
by admin
on Sat Dec 16 10:37:05 UTC 2023
Record UNII
IEL0A0OS7E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SITAGLIPTIN HYDROCHLORIDE
Common Name English
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)-, MONOHYDROCHLORIDE
Systematic Name English
1-BUTANONE, 3-AMINO-1-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)-, HYDROCHLORIDE (1:1), (3R)-
Systematic Name English
Code System Code Type Description
CAS
486459-71-6
Created by admin on Sat Dec 16 10:37:05 UTC 2023 , Edited by admin on Sat Dec 16 10:37:05 UTC 2023
PRIMARY
FDA UNII
IEL0A0OS7E
Created by admin on Sat Dec 16 10:37:05 UTC 2023 , Edited by admin on Sat Dec 16 10:37:05 UTC 2023
PRIMARY
PUBCHEM
11476287
Created by admin on Sat Dec 16 10:37:05 UTC 2023 , Edited by admin on Sat Dec 16 10:37:05 UTC 2023
PRIMARY
CAS
1000153-09-2
Created by admin on Sat Dec 16 10:37:05 UTC 2023 , Edited by admin on Sat Dec 16 10:37:05 UTC 2023
NON-SPECIFIC STOICHIOMETRY
SMS_ID
100000174577
Created by admin on Sat Dec 16 10:37:05 UTC 2023 , Edited by admin on Sat Dec 16 10:37:05 UTC 2023
PRIMARY
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SOLVATE->ANHYDROUS
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ACTIVE MOIETY