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Chemistry

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Also known as: 856785-75-6, 1,4,3-oxathiazinane 4,4-dioxide, Misetionamide [inn], Gp2250, Gp-2250, 489tq24fc1
Molecular Formula
C3H7NO3S
Molecular Weight
137.16  g/mol
InChI Key
GHDARLKSYBCZRE-UHFFFAOYSA-N
FDA UNII
489TQ24FC1

Misetionamide
Misetionamide is an oxathiazine-based structural analogue of taurultam (TRLT), which is the main derivative of the anti-infective agent taurolidine (TRD), with potential antineoplastic activity. Upon administration,misetionamide selectively induces reactive oxygen species (ROS)-mediated apoptosis in and inhibits proliferation of susceptible tumor cells.
1 2D Structure

Misetionamide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,4,3-oxathiazinane 4,4-dioxide
2.1.2 InChI
InChI=1S/C3H7NO3S/c5-8(6)2-1-7-3-4-8/h4H,1-3H2
2.1.3 InChI Key
GHDARLKSYBCZRE-UHFFFAOYSA-N
2.2 Other Identifiers
2.2.1 UNII
489TQ24FC1
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 856785-75-6

2. 1,4,3-oxathiazinane 4,4-dioxide

3. Misetionamide [inn]

4. Gp2250

5. Gp-2250

6. 489tq24fc1

7. 1,4,3-oxathiazine, Tetrahydro-, 4,4-dioxide

8. Unii-489tq24fc1

9. 1,4lambda6,3-oxathiazinane-4,4-dione

10. Misetionamide [who-dd]

11. Misetionamide (usan/inn)

12. Misetionamide [usan]

13. Schembl223495

14. Chembl5314425

15. 1,4,5-oxathiazinane-4,4-dioxide

16. Mfcd30530652

17. 1,4lambda,3-oxathiazinane-4,4-dione

18. Da-75559

19. Hy-147280

20. Cs-0542676

21. D12792

2.4 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 137.16 g/mol
Molecular Formula C3H7NO3S
XLogP3-0.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area63.8
Heavy Atom Count8
Formal Charge0
Complexity156
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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