1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(6-chloro-7H-purin-2-yl)acetamide

2.1.2 InChI

InChI=1S/C7H6ClN5O/c1-3(14)11-7-12-5(8)4-6(13-7)10-2-9-4/h2H,1H3,(H2,9,10,11,12,13,14)

2.1.3 InChI Key

RZZCIBFHZYEENN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=NC2=C(C(=N1)Cl)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-acetamido-6-chloropurine

2. 7602-01-9

3. N-(6-chloro-9h-purin-2-yl)acetamide

4. Nciopen2_003279

5. Schembl5197095

6. Dtxsid60997366

7. 2-acetylamino-6-chloro-9h-purine

8. Bcp18787

9. Nsc69879

10. Zinc6761421

11. Mfcd00823609

12. Nsc-69879

13. 2-(acetylamino)-6-chloro-9h-purine

14. Akos015912768

15. Akos037621661

16. 2-(acetylamino)-6-chloropurine

17. Bs-29485

18. Cs-0067220

19. Ft-0713232

20. N-(6-chloro-3h-purin-2-yl)ethanimidic Acid

21. C76431

22. A915106

23. W-200610

24. 5-pyrimidinecarbonitrile, 1,6-dihydro-2-(methylthio)-6-oxo-

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₆ClN₅O
Molecular Weight	211.61 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	211.0260875 g/mol
Monoisotopic Mass	211.0260875 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 7602-01-9