DEBIO-1452 TOSYLATE MONOHYDRATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H21N3O3.C7H8O3S.H2O
Molecular Weight	565.637
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of DEBIO-1452 TOSYLATE MONOHYDRATE

Structure Search

SMILES

O.CC1=CC=C(C=C1)S(O)(=O)=O.CN(CC2=C(C)C3=C(O2)C=CC=C3)C(=O)\C=C\C4=CC5=C(NC(=O)CC5)N=C4

InChI

InChIKey=OUSNFNLWEQZRCQ-WRQJSNHTSA-N

InChI=1S/C22H21N3O3.C7H8O3S.H2O/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15;1-6-2-4-7(5-3-6)11(8,9)10;/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26);2-5H,1H3,(H,8,9,10);1H2/b10-7+;;

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	C22H21N3O3
Molecular Weight	375.4204
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C7H8O3S
Molecular Weight	172.202
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 `Fri Dec 15 19:38:39 UTC 2023` Edited by `admin` on `Fri Dec 15 19:38:39 UTC 2023`
Record UNII	004HXS4MNN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DEBIO-1452 TOSYLATE MONOHYDRATE

Code

English

2-PROPENAMIDE, N-METHYL-N-((3-METHYL-2-BENZOFURANYL)METHYL)-3-(5,6,7,8-TETRAHYDRO-7-OXO-1,8-NAPHTHYRIDIN-3-YL)-, (2E)-, 4-METHYLBENZENESULFONATE, HYDRATE (1:1:1)

Systematic Name

English

API-1252 TOSYLATE MONOHYDRATE

Code

English

AFN-1252 TOSYLATE MONOHYDRATE

Code

English

Code System Code Type Description

FDA UNII

004HXS4MNN