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

Details

Stereochemistry EPIMERIC
Molecular Formula C12H21N3O5S2
Molecular Weight 351.442
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of (2R)-2-AMINO-3-((4E)-4-((3-METHYL-1,1-DIOXO-1,4-THIAZINAN-4-YL)IMINO)-3-OXO-BUTYL)SULFANYL-PROPANOIC ACID

SMILES

CC1CS(=O)(=O)CCN1\N=C\C(=O)CCSC[C@H](N)C(O)=O

InChI

InChIKey=ITQBTPHJOFSXBL-AMYUNWJVSA-N
InChI=1S/C12H21N3O5S2/c1-9-8-22(19,20)5-3-15(9)14-6-10(16)2-4-21-7-11(13)12(17)18/h6,9,11H,2-5,7-8,13H2,1H3,(H,17,18)/b14-6+/t9?,11-/m0/s1

HIDE SMILES / InChI

Molecular Formula C12H21N3O5S2
Molecular Weight 351.442
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:05:16 UTC 2023
Edited
by admin
on Sat Dec 16 18:05:16 UTC 2023
Record UNII
F8286NB85E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2R)-2-AMINO-3-((4E)-4-((3-METHYL-1,1-DIOXO-1,4-THIAZINAN-4-YL)IMINO)-3-OXO-BUTYL)SULFANYL-PROPANOIC ACID
Systematic Name English
NIFURTIMOX METABOLITE M-7
Common Name English
Code System Code Type Description
PUBCHEM
165412067
Created by admin on Sat Dec 16 18:05:16 UTC 2023 , Edited by admin on Sat Dec 16 18:05:16 UTC 2023
PRIMARY
FDA UNII
F8286NB85E
Created by admin on Sat Dec 16 18:05:16 UTC 2023 , Edited by admin on Sat Dec 16 18:05:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE