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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H23F6N5O3.ClH
Molecular Weight 543.89
Optical Activity ( + )
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-BOC-SITAGLIPTIN HYDROCHLORIDE

SMILES

Cl.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=CC(F)=C(F)C=C3F

InChI

InChIKey=PVFGLZLJISHBMX-UTONKHPSSA-N
InChI=1S/C21H23F6N5O3.ClH/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27;/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34);1H/t12-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C21H23F6N5O3
Molecular Weight 507.4294
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
R4QA296BCZ
Record Status Validated (UNII)
Record Version