5-Desfluoro sitagliptin phosphate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H16F5N5O.H3O4P
Molecular Weight	487.3183
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5-Desfluoro sitagliptin phosphate

Structure Search

SMILES

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

InChI

InChIKey=ZUZNSXPDPFKCSY-RFVHGSKJSA-N

InChI=1S/C16H16F5N5O.H3O4P/c17-10-2-1-9(12(18)6-10)5-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,6,11H,3-5,7-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C16H16F5N5O
Molecular Weight	389.3232
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H3O4P
Molecular Weight	97.9952
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 21:02:43 GMT 2025` Edited by `admin` on `Wed Apr 02 21:02:43 GMT 2025`
Record UNII	S54AU335DT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(3R)-3-Amino-4-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid

Preferred Name

English

5-Desfluoro sitagliptin phosphate

Systematic Name

English

1-Butanone, 3-amino-4-(2,4-difluorophenyl)-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-, (3R)-, phosphate (1:1)

Systematic Name

English

(R)-7-[3-Amino-1-oxo-4-(2,4-difluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

S54AU335DT

Created by admin on Wed Apr 02 21:02:43 GMT 2025 , Edited by admin on Wed Apr 02 21:02:43 GMT 2025

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CAS

1345822-86-7

Created by admin on Wed Apr 02 21:02:43 GMT 2025 , Edited by admin on Wed Apr 02 21:02:43 GMT 2025

PRIMARY

PUBCHEM

71253050

Created by admin on Wed Apr 02 21:02:43 GMT 2025 , Edited by admin on Wed Apr 02 21:02:43 GMT 2025

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Related Record Type Details


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5-Desfluoro sitagliptin

PARENT -> SALT/SOLVATE

Amount: