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CHEMISTRY
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2 Drugs in Development

2 Drugs in Development

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Chemistry

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Also known as: Azd5904, 618913-30-7, Azd-5904, 62a9cg81vn, Az-1, Tx-4

Molecular Formula

C₁₀H₁₂N₄O₂S

Molecular Weight

252.30 g/mol

InChI Key

RSPDBEVKURKEII-ZCFIWIBFSA-N

FDA UNII

62A9CG81VN

1 2D Structure

AZD5904

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one

2.1.2 InChI

InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1

2.1.3 InChI Key

RSPDBEVKURKEII-ZCFIWIBFSA-N

2.1.4 Canonical SMILES

C1CC(OC1)CN2C3=C(C(=O)NC2=S)NC=N3

2.1.5 Isomeric SMILES

C1C[C@@H](OC1)CN2C3=C(C(=O)NC2=S)NC=N3

2.2 Other Identifiers

2.2.1 UNII

62A9CG81VN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Azd5904

2. 618913-30-7

3. Azd-5904

4. 62a9cg81vn

5. Az-1

6. Tx-4

7. 3-(((2r)-oxolan-2-yl)methyl)-2-sulfanylidene-7h-purin-6-one

8. (r)-3-((tetrahydrofuran-2-yl)methyl)-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one

9. 1,2,3,9-tetrahydro-3-(((2r)-tetrahydro-2-furanyl)methyl)-2-thioxo-6h-purin-6-one

10. 2-sulfanylidene-3-[(2r)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6h-purin-6-one

11. 6h-purin-6-one, 1,2,3,7-tetrahydro-3-(((2r)-tetrahydro-2-furanyl)methyl)-2-thioxo-

12. 6h-purin-6-one, 1,2,3,9-tetrahydro-3-(((2r)-tetrahydro-2-furanyl)methyl)-2-thioxo-

13. 2-thioxanthine, Tx4

14. Unii-62a9cg81vn

15. Gtpl7728

16. Schembl2288062

17. Chembl4278946

18. Bdbm92469

19. Azd 5904 [who-dd]

20. Azd 5904

21. Hy-111341

22. Cs-0035112

23. D80680

24. Q27074766

25. 3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,2,3,9-tetrahydro-purin-6-one

26. 3-[[(2~{r})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{h}-purin-6-one

27. 3-[[(2r)-tetrahydrofuran-2-yl]methyl]-2-thioxo-2,3,6,7-tetrahydro-1h-purine-6-one

28. Ue8

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₄O₂S
Molecular Weight	252.30 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	252.06809681 g/mol
Monoisotopic Mass	252.06809681 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1