CAS 55242-64-3

1 2D Structure

CAS 55242-64-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-7-propylpurine-2,6-dione

2.1.2 InChI

InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)

2.1.3 InChI Key

MHNVSFOURBQRPK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN1C=NC2=C1C(=O)NC(=O)N2C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55242-64-3

2. 3-methyl-7-propylpurine-2,6-dione

3. 3-methyl-7-propyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

4. 3-methyl-7-propyl-3,7-dihydro-1h-purine-2,6-dione

5. Chemdiv2_008535

6. 3-methyl-7-propyl-2,6-dihydroxypurine

7. 3-methyl-7-propyl-xanthine

8. Oprea1_099760

9. 3-methyl-7-pro-pyl-xanthine

10. Schembl1495090

11. Mhnvsfourbqrpk-uhfffaoysa-

12. Dtxsid50391374

13. Hms1393l01

14. Zinc224909

15. Mfcd02089337

16. Akos002138709

17. Cs-w015217

18. Ac-18330

19. As-58459

20. Db-052701

21. Ft-0640296

22. M1756

23. En300-55770

24. 242m643

25. 3-methyl-7-propyl-1h-purine-2,6(3h,7h)-dione

26. Sr-01000597021

27. Hydrazine, (2-ethylphenyl)-, Hydrochloride (1:1)

28. Sr-01000597021-1

29. Z857666930

2.3 Create Date

2005-09-07

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₄O₂
Molecular Weight	208.22 g/mol
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	208.09602564 g/mol
Monoisotopic Mass	208.09602564 g/mol
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	294
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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