SAXAGLIPTIN BENZOATE MONOHYDRATE

Details

Stereochemistry	MIXED
Molecular Formula	C18H25N3O2.C7H6O2.H2O
Molecular Weight	455.5466
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SAXAGLIPTIN BENZOATE MONOHYDRATE

Structure Search

SMILES

O.OC(=O)C1=CC=CC=C1.N[C@H](C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)C45CC6CC(CC(O)(C6)C4)C5

InChI

InChIKey=YGWZHVCQYMJYGU-FUBQWGCJSA-N

InChI=1S/C18H25N3O2.C7H6O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;8-7(9)6-4-2-1-3-5-6;/h10-15,23H,1-7,9,20H2;1-5H,(H,8,9);1H2/t10?,11?,12-,13+,14+,15-,17?,18?;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C18H25N3O2
Molecular Weight	315.41
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	4 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C7H6O2
Molecular Weight	122.1213
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 23:14:33 GMT 2025` Edited by `admin` on `Mon Mar 31 23:14:33 GMT 2025`
Record UNII	I2W6S6X03K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3,5,7-TRIAZA-1-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3-HYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, BENZOATE, HYDRATE (1:1:1), (1S,3S,5S)-

Preferred Name

English

SAXAGLIPTIN BENZOATE MONOHYDRATE

Common Name

English

SAXAGLIPTIN BENZOATE HYDRATE

Common Name

English

Code System Code Type Description

FDA UNII

I2W6S6X03K

Created by admin on Mon Mar 31 23:14:33 GMT 2025 , Edited by admin on Mon Mar 31 23:14:33 GMT 2025

PRIMARY

EPA CompTox

DTXSID30148005

Created by admin on Mon Mar 31 23:14:33 GMT 2025 , Edited by admin on Mon Mar 31 23:14:33 GMT 2025

PRIMARY

CAS

1073057-33-6

Created by admin on Mon Mar 31 23:14:33 GMT 2025 , Edited by admin on Mon Mar 31 23:14:33 GMT 2025

PRIMARY

PUBCHEM

91617812

Created by admin on Mon Mar 31 23:14:33 GMT 2025 , Edited by admin on Mon Mar 31 23:14:33 GMT 2025

PRIMARY

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