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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C7H10FN3O2.2ClH.H2O
Molecular Weight 465.2808
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .ALPHA.-FLUOROMETHYLHISTIDINE HYDROCHLORIDE HEMIHYDRATE, (S)-

SMILES

C(c1cnc[nH]1)[C@@](CF)(C(=O)O)N.C(c1cnc[nH]1)[C@@](CF)(C(=O)O)N.Cl.Cl.O

InChI

InChIKey=PZBKWQFYXBXULA-RIONXHBJSA-N
InChI=1S/2C7H10FN3O2.2ClH.H2O/c2*8-3-7(9,6(12)13)1-5-2-10-4-11-5;;;/h2*2,4H,1,3,9H2,(H,10,11)(H,12,13);2*1H;1H2/t2*7-;;;/m11.../s1

HIDE SMILES / InChI

Molecular Formula C7H10FN3O2
Molecular Weight 187.1719
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.4609
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 05:17:53 UTC 2021
Edited
by admin
on Sat Jun 26 05:17:53 UTC 2021
Record UNII
Y71AAJ0NA6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.ALPHA.-FLUOROMETHYLHISTIDINE HYDROCHLORIDE HEMIHYDRATE, (S)-
Common Name English
L-641575
Code English
.ALPHA.-(FLUOROMETHYL)-L-HISTIDINE MONOHYDROCHLORIDE HEMIHYDRATE
Common Name English
L-641,575
Code English
MK-453
Code English
(S)-.ALPHA.-FLUOROMETHYLHISTIDINE HYDROCHLORIDE HEMIHYDRATE
Common Name English
Code System Code Type Description
FDA UNII
Y71AAJ0NA6
Created by admin on Sat Jun 26 05:17:53 UTC 2021 , Edited by admin on Sat Jun 26 05:17:53 UTC 2021
PRIMARY
PUBCHEM
133082768
Created by admin on Sat Jun 26 05:17:53 UTC 2021 , Edited by admin on Sat Jun 26 05:17:53 UTC 2021
PRIMARY
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