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Also known as: 5167-18-0, 2-methyl-1h-purin-6(9h)-one, 2-methyl-3h-purin-6(7h)-one, 1,7-dihydro-2-methyl-6-purinone, 2-methyl-3,7-dihydropurin-6-one, 6h-purin-6-one, 1,7-dihydro-2-methyl-

Molecular Formula

C₆H₆N₄O

Molecular Weight

150.14 g/mol

InChI Key

JXLWCABYHOMQHE-UHFFFAOYSA-N

1 2D Structure

2-Methyl-7H-purin-6-ol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-1,7-dihydropurin-6-one

2.1.2 InChI

InChI=1S/C6H6N4O/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)

2.1.3 InChI Key

JXLWCABYHOMQHE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC2=C(C(=O)N1)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5167-18-0

2. 2-methyl-1h-purin-6(9h)-one

3. 2-methyl-3h-purin-6(7h)-one

4. 1,7-dihydro-2-methyl-6-purinone

5. 2-methyl-3,7-dihydropurin-6-one

6. 6h-purin-6-one, 1,7-dihydro-2-methyl-

7. 1,7-dihydro-2-methyl-6h-purin-6-one

8. 2-methylhypoxanthine

9. 2-methyl-1h-purin-6(7h)-one

10. 2-methylhypoxanthin

11. 2-methyl-1,9-dihydro-6h-purin-6-one

12. Schembl1898182

13. Schembl8278860

14. Dtxsid80355762

15. Amy11471

16. Fd7251

17. Mfcd02685601

18. Mfcd03428508

19. Zinc14982924

20. Akos006348855

21. Akos015856512

22. Akos022717463

23. Akos025146850

24. 2-methyl-3,7-dihydro-6h-purin-6-one

25. 2-methyl-6,7-dihydro-1h-purin-6-one

26. 2-methyl-6,9-dihydro-1h-purin-6-one

27. Ac-26670

28. Cs-11445

29. Sy021393

30. 2-methyl-1,7-dihydropurin-6-one

31. Db-049852

32. Cs-0045896

33. Ft-0612993

34. 167m180

35. A828723

36. Ac-907/25004538

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₄O
Molecular Weight	150.14 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	150.05416083 g/mol
Monoisotopic Mass	150.05416083 g/mol
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	225
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

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2-Methyl-7H-purin-6-ol

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