SAXAGLIPTIN HYDROCHLORIDE DIHYDRATE

Details

Stereochemistry	MIXED
Molecular Formula	C18H25N3O2.ClH.2H2O
Molecular Weight	387.901
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SAXAGLIPTIN HYDROCHLORIDE DIHYDRATE

Structure Search

SMILES

O.O.Cl.[H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4

InChI

InChIKey=AJXATZPZZXZZRE-ZEGDOHPJSA-N

InChI=1S/C18H25N3O2.ClH.2H2O/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;;;/h10-15,23H,1-7,9,20H2;1H;2*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	ClH
Molecular Weight	36.461
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 08:34:10 UTC 2023` Edited by `admin` on `Sat Dec 16 08:34:10 UTC 2023`
Record UNII	4N19ON48ZN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SAXAGLIPTIN HYDROCHLORIDE DIHYDRATE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

SMS_ID

300000047033