CAS 7306-68-5

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Also known as: 7306-68-5, 6-chloro-9-(tetrahydropyran-2-yl)purine, 6-chloro-9-(tetrahydro-2-pyranyl)-purine, 6-chloro-9-(oxan-2-yl)purine, 6-chloro-9-(tetrahydro-2-pyranyl)purine, 6-chloro-9-(2-tetrahydropyranyl)purine

Molecular Formula

C₁₀H₁₁ClN₄O

Molecular Weight

238.67 g/mol

InChI Key

QSTASPNCKDPSAH-UHFFFAOYSA-N

1 2D Structure

CAS 7306-68-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-9-(oxan-2-yl)purine

2.1.2 InChI

InChI=1S/C10H11ClN4O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2

2.1.3 InChI Key

QSTASPNCKDPSAH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCOC(C1)N2C=NC3=C2N=CN=C3Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7306-68-5

2. 6-chloro-9-(tetrahydropyran-2-yl)purine

3. 6-chloro-9-(tetrahydro-2-pyranyl)-purine

4. 6-chloro-9-(oxan-2-yl)purine

5. 6-chloro-9-(tetrahydro-2-pyranyl)purine

6. 6-chloro-9-(2-tetrahydropyranyl)purine

7. 9h-purine, 6-chloro-9-(tetrahydro-2h-pyran-2-yl)-

8. 6-chloro-9-(tetrahydropyranyl)purine

9. Mfcd00022821

10. 6-chloro-9-(tetrahydropyran-2-yl)-9h-purine

11. 6-chloro-9-(tetrahydro-pyran-2-yl)-9h-purine

12. Nsc33187

13. Einecs 230-757-4

14. 6-chloropurine-thp

15. 6-chloro-9-(oxan-2-yl)-9h-purine

16. Timtec1_001522

17. 6-chloro-9-thp-9h-purine

18. Schembl115599

19. 2-(6-chloropurin-9-yl)-2h-3,4,5,6-tetrahydropyran

20. 6-chloro-9-tetrahydropyranylpurine

21. Dtxsid501240654

22. Hms1538f04

23. Bcp12496

24. Cs-m3457

25. Nsc 33187

26. Nsc-33187

27. Akos015851161

28. Gs-4272

29. 6-chloro-9-tetrahydro-2-pyranyl-purine

30. 6-chloro-9-tetrahydropyran-2-yl Purine

31. Ncgc00174342-01

32. 6-chloro-9-(tetrahvdro-2-pyranyl)purine

33. 9-(tetrahydropyran-2-yl)-6-chloropurine

34. Ac-23433

35. Bp-30014

36. Sy009672

37. Db-007144

38. 6-chloro-9-tetrahydro-pyran-2-yl-9h-purine

39. Am20100698

40. Ft-0636426

41. 306c685

42. W-104468

43. 9h-purine,6-chloro-9-(tetrahydro-2h-pyran-2-yl)-

44. 9h-purine (8ci), 6-chloro-9-(tetrahydropyran-2-yl)-

45. 9h-purine (9ci), 6-chloro-9-(tetrahydro-2h-pyran-2-yl)-

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁ClN₄O
Molecular Weight	238.67 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	238.0621387 g/mol
Monoisotopic Mass	238.0621387 g/mol
Topological Polar Surface Area	52.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	255
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1