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CAS 13957-31-8

CAS 13957-31-8

Chemistry

Chemistry

Manufacturers/Suppliers

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1 Suppliers

Also known as: 13957-31-8, Thiouridine, Uridine, 4-thio-, 4-thio-uridine, 1-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-thioxo-3,4-dihydropyrimidin-2(1h)-one, U9tyq2r33j

Molecular Formula

C₉H₁₂N₂O₅S

Molecular Weight

260.27 g/mol

InChI Key

ZLOIGESWDJYCTF-XVFCMESISA-N

FDA UNII

U9TYQ2R33J

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 Other Identifiers

2.2.1 UNII

U9TYQ2R33J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4 Thiouridine

2. Thiouridine

2.3.2 Depositor-Supplied Synonyms

1. 13957-31-8

2. Thiouridine

3. Uridine, 4-thio-

4. 4-thio-uridine

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

6. U9tyq2r33j

7. 1-beta-d-ribofuranosyl-4-thiouracil

8. Mfcd00006538

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

10. S4u

11. Thiouridine (van)

12. Nsc-518132

13. 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

14. 4-thioribothymidine

15. Einecs 237-735-3

16. Nsc 518132

17. Unii-u9tyq2r33j

18. 4-thiouridine, >=98%

19. Schembl34577

20. Chebi:20480

21. Dtxsid30930508

22. Ex-a3667

23. Zinc13518039

24. Cs-w012509

25. Hy-w011793

26. As-56720

27. A51147

28. A855708

29. Q20890501

30. 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

31. 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-thioxo-pyrimidin-2-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₂O₅S
Molecular Weight	260.27 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	260.04669266 g/mol
Monoisotopic Mass	260.04669266 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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. (See all compounds classified as Affinity Labels.)

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) (See all compounds classified as Antimetabolites.)

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CAS Number

13957-31-8

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