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

Details

Stereochemistry ACHIRAL
Molecular Formula C13H14N4O2.CH4O3S
Molecular Weight 354.382
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FR-168888

SMILES

CS(O)(=O)=O.NC(=N)NC(=O)C1=CC(=CC(CO)=C1)N2C=CC=C2

InChI

InChIKey=MONFTTJJXAHULM-UHFFFAOYSA-N
InChI=1S/C13H14N4O2.CH4O3S/c14-13(15)16-12(19)10-5-9(8-18)6-11(7-10)17-3-1-2-4-17;1-5(2,3)4/h1-7,18H,8H2,(H4,14,15,16,19);1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula C13H14N4O2
Molecular Weight 258.2759
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula CH4O3S
Molecular Weight 96.106
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 09:16:57 UTC 2023
Edited
by admin
on Sat Dec 16 09:16:57 UTC 2023
Record UNII
TK998T6YBB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FR-168888
Common Name English
BENZAMIDE, N-(AMINOIMINOMETHYL)-3-(HYDROXYMETHYL)-5-(1H-PYRROL-1-YL)-, METHANESULFONATE (1:1)
Systematic Name English
BENZAMIDE, N-(AMINOIMINOMETHYL)-3-(HYDROXYMETHYL)-5-(1H-PYRROL-1-YL)-, MONOMETHANESULFONATE (SALT)
Systematic Name English
Code System Code Type Description
PUBCHEM
9950470
Created by admin on Sat Dec 16 09:16:57 UTC 2023 , Edited by admin on Sat Dec 16 09:16:57 UTC 2023
PRIMARY
FDA UNII
TK998T6YBB
Created by admin on Sat Dec 16 09:16:57 UTC 2023 , Edited by admin on Sat Dec 16 09:16:57 UTC 2023
PRIMARY
CAS
168620-46-0
Created by admin on Sat Dec 16 09:16:57 UTC 2023 , Edited by admin on Sat Dec 16 09:16:57 UTC 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY