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CAS 13957-31-8
PharmaCompass
  • Chemistry
CAS 13957-31-8
Also known as: 13957-31-8, Thiouridine, Uridine, 4-thio-, Zloigeswdjyctf-xvfcmesisa-n, 1-beta-d-ribofuranosyl-4-thiouracil, Mfcd00006538
Molecular Formula
C9H12N2O5S
Molecular Weight
260.264  g/mol
InChI Key
ZLOIGESWDJYCTF-XVFCMESISA-N

A photoactivable URIDINE analog that is used as an affinity label.
1 2D Structure

CAS 13957-31-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
2.1.2 InChI
InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
2.1.3 InChI Key
ZLOIGESWDJYCTF-XVFCMESISA-N
2.1.4 Canonical SMILES
C1=CN(C(=O)NC1=S)C2C(C(C(O2)CO)O)O
2.1.5 Isomeric SMILES
C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 13957-31-8

2. Thiouridine

3. Uridine, 4-thio-

4. Zloigeswdjyctf-xvfcmesisa-n

5. 1-beta-d-ribofuranosyl-4-thiouracil

6. Mfcd00006538

7. 1-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-thioxo-3,4-dihydropyrimidin-2(1h)-one

8. Ak306910

9. 1-(beta-d-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1h)-one

10. Nsc 518132

11. S4u

12. Thiouridine (van)

13. Uridine,4-thio-

14. 4-thio-d-uridine

15. Einecs 237-735-3

16. Ac1mhuf8

17. 4-thiouridine, >=98%

18. Schembl34577

19. Chebi:20480

20. Ctk4c1864

21. Molport-001-834-575

22. Ks-00000y8u

23. Uridine, 4-thio- (8ci)(9ci)

24. Gn6085

25. Zinc13518039

26. Akos027320382

27. Cc-20480

28. Db-042478

29. Ls-187054

30. Ls-187666

31. Ft-0636982

32. C-30691

33. 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

34. 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-thioxo-pyrimidin-2-one

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 260.264 g/mol
Molecular Formula C9H12N2O5S
XLogP3-1.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass260.047 g/mol
Monoisotopic Mass260.047 g/mol
Topological Polar Surface Area134 A^2
Heavy Atom Count17
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Affinity Labels

Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.


Antimetabolites

Drugs that are chemically similar to naturally occurring metabolites, but differ enough to interfere with normal metabolic pathways. (From AMA Drug Evaluations Annual, 1994, p2033)


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