U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H19BrN6O2
Molecular Weight 419.276
Optical Activity ( - )
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Barettin

SMILES

NC(=N)NCCC[C@@H]1NC(=O)\C(NC1=O)=C\C2=CNC3=CC(Br)=CC=C23

InChI

InChIKey=YYFNNPXWRXQUPR-JVXNRYDGSA-N
InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Barettin
Common Name English
(-)-Barettin
Common Name English
GBB 1-Z
Common Name English
Guanidine, [3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylene]-3,6-dioxo-2-piperazinyl]propyl]-
Systematic Name English
(-)-Barettine
Common Name English
Guanidine, N-[3-[(2S)-5-[(5Z)-(6-bromo-1H-indol-3-yl)methylene]-3,6-dioxo-2-piperazinyl]propyl]-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID101317811
Created by admin on Sat Dec 16 16:06:28 GMT 2023 , Edited by admin on Sat Dec 16 16:06:28 GMT 2023
PRIMARY
FDA UNII
LAM9W2P97T
Created by admin on Sat Dec 16 16:06:28 GMT 2023 , Edited by admin on Sat Dec 16 16:06:28 GMT 2023
PRIMARY
CAS
104311-70-8
Created by admin on Sat Dec 16 16:06:28 GMT 2023 , Edited by admin on Sat Dec 16 16:06:28 GMT 2023
PRIMARY
WIKIPEDIA
Barettin
Created by admin on Sat Dec 16 16:06:28 GMT 2023 , Edited by admin on Sat Dec 16 16:06:28 GMT 2023
PRIMARY
PUBCHEM
11177588
Created by admin on Sat Dec 16 16:06:28 GMT 2023 , Edited by admin on Sat Dec 16 16:06:28 GMT 2023
PRIMARY