Sitagliptin Phosphate, (±)-

Details

Stereochemistry	RACEMIC
Molecular Formula	C16H15F6N5O.H3O4P
Molecular Weight	505.3088
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Sitagliptin Phosphate, (±)-

Structure Search

SMILES

OP(O)(O)=O.NC(CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=C(F)C=C(F)C(F)=C3

InChI

InChIKey=IQFYVLUXQXSJJN-UHFFFAOYSA-N

InChI=1S/C16H15F6N5O.H3O4P/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;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)

HIDE SMILES / InChI

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

Molecular Formula	C16H15F6N5O
Molecular Weight	407.3136
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:30:51 GMT 2025` Edited by `admin` on `Wed Apr 02 17:30:51 GMT 2025`
Record UNII	NRD527S3TT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

rac-Sitagliptin Phosphate

Preferred Name

English

Sitagliptin Phosphate, (±)-

Common Name

English

1,2,4-Triazolo[4,3-a]pyrazine, 7-[3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1)

Systematic Name

English

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

Systematic Name

English

3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate

Systematic Name

English

Code System Code Type Description

CAS

823817-57-8

Created by admin on Wed Apr 02 17:30:51 GMT 2025 , Edited by admin on Wed Apr 02 17:30:51 GMT 2025

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PUBCHEM

11306690

Created by admin on Wed Apr 02 17:30:51 GMT 2025 , Edited by admin on Wed Apr 02 17:30:51 GMT 2025

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FDA UNII

NRD527S3TT

Created by admin on Wed Apr 02 17:30:51 GMT 2025 , Edited by admin on Wed Apr 02 17:30:51 GMT 2025

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rac-Sitagliptin

PARENT -> SALT/SOLVATE

Amount: