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.[H][C@@]23C[C@]2([H])N([C@@H](C3)C#N)C(=O)[C@@H](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	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	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	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 `Sat Dec 16 10:26:36 UTC 2023` Edited by `admin` on `Sat Dec 16 10:26:36 UTC 2023`
Record UNII	I2W6S6X03K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SAXAGLIPTIN BENZOATE MONOHYDRATE

Common Name

English

SAXAGLIPTIN BENZOATE HYDRATE

Common Name

English

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)-

Common Name

English

Code System Code Type Description

FDA UNII

I2W6S6X03K

Created by admin on Sat Dec 16 10:26:36 UTC 2023 , Edited by admin on Sat Dec 16 10:26:36 UTC 2023

PRIMARY

EPA CompTox

DTXSID30148005

Created by admin on Sat Dec 16 10:26:36 UTC 2023 , Edited by admin on Sat Dec 16 10:26:36 UTC 2023

PRIMARY

CAS

1073057-33-6

Created by admin on Sat Dec 16 10:26:36 UTC 2023 , Edited by admin on Sat Dec 16 10:26:36 UTC 2023

PRIMARY

PUBCHEM

91617812

Created by admin on Sat Dec 16 10:26:36 UTC 2023 , Edited by admin on Sat Dec 16 10:26:36 UTC 2023

PRIMARY

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