SITAGLIPTIN PHOSPHATE ANHYDROUS, (S)-

Details

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

SHOW SMILES / InChI

Structure of SITAGLIPTIN PHOSPHATE ANHYDROUS, (S)-

Structure Search

SMILES

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

InChI

InChIKey=IQFYVLUXQXSJJN-FVGYRXGTSA-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)/t9-;/m0./s1

HIDE SMILES / InChI

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

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 `Mon Mar 31 23:43:48 GMT 2025` Edited by `admin` on `Mon Mar 31 23:43:48 GMT 2025`
Record UNII	S6NJT48LNH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SITAGLIPTIN PHOSPHATE ANHYDROUS, (S)-

Common Name

English

SITAGLIPTIN PHOSPHATE RELATED COMPOUND A

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

PUBCHEM

11432117

Created by admin on Mon Mar 31 23:43:48 GMT 2025 , Edited by admin on Mon Mar 31 23:43:48 GMT 2025

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CAS

823817-58-9

Created by admin on Mon Mar 31 23:43:48 GMT 2025 , Edited by admin on Mon Mar 31 23:43:48 GMT 2025

PRIMARY

EPA CompTox

DTXSID30858394

Created by admin on Mon Mar 31 23:43:48 GMT 2025 , Edited by admin on Mon Mar 31 23:43:48 GMT 2025

PRIMARY

FDA UNII

S6NJT48LNH

Created by admin on Mon Mar 31 23:43:48 GMT 2025 , Edited by admin on Mon Mar 31 23:43:48 GMT 2025

PRIMARY

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