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Details

Stereochemistry ABSOLUTE
Molecular Formula C12H8BrN2O4S.Na
Molecular Weight 379.162
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CGP-68730A

SMILES

[Na+].[O-]C(=O)C[C@@H]1CSC2=CC(Br)=CC3=C2N1C(=O)C(=O)N3

InChI

InChIKey=NDCHKJWHKZVDGA-FYZOBXCZSA-M
InChI=1S/C12H9BrN2O4S.Na/c13-5-1-7-10-8(2-5)20-4-6(3-9(16)17)15(10)12(19)11(18)14-7;/h1-2,6H,3-4H2,(H,14,18)(H,16,17);/q;+1/p-1/t6-;/m1./s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C12H8BrN2O4S
Molecular Weight 356.172
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:41:14 GMT 2023
Edited
by admin
on Sat Dec 16 09:41:14 GMT 2023
Record UNII
I4901NMQ61
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CGP-68730A
Common Name English
(-)-CGP-68730A
Common Name English
5H-PYRAZINO(1,2,3-DE)-1,4-BENZOTHIAZINE-3-ACETIC ACID, 9-BROMO-2,3,6,7-TETRAHYDRO-5,6-DIOXO-, MONOSODIUM SALT, (3R)-
Systematic Name English
Code System Code Type Description
PUBCHEM
54761853
Created by admin on Sat Dec 16 09:41:14 GMT 2023 , Edited by admin on Sat Dec 16 09:41:14 GMT 2023
PRIMARY
CAS
304904-00-5
Created by admin on Sat Dec 16 09:41:14 GMT 2023 , Edited by admin on Sat Dec 16 09:41:14 GMT 2023
PRIMARY
FDA UNII
I4901NMQ61
Created by admin on Sat Dec 16 09:41:14 GMT 2023 , Edited by admin on Sat Dec 16 09:41:14 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY