1-Methyluric Acid

Synopsis, Chemistry

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Also known as: 708-79-2, 1-methyl-2,6,8-trihydroxypurine, 1-methylurate, 1-methyl-1h-purine-2,6,8(3h,7h,9h)-trione, 1-methyl-7,9-dihydro-3h-purine-2,6,8-trione, 1-methyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione

Molecular Formula

C₆H₆N₄O₃

Molecular Weight

182.14 g/mol

InChI Key

QFDRTQONISXGJA-UHFFFAOYSA-N

FDA UNII

2WS4HQ639J

1 2D Structure

1-Methyluric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-7,9-dihydro-3H-purine-2,6,8-trione

2.1.2 InChI

InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

2.1.3 InChI Key

QFDRTQONISXGJA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C2=C(NC(=O)N2)NC1=O

2.2 Other Identifiers

2.2.1 UNII

2WS4HQ639J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-methylurate

2.3.2 Depositor-Supplied Synonyms

1. 708-79-2

2. 1-methyl-2,6,8-trihydroxypurine

3. 1-methylurate

4. 1-methyl-1h-purine-2,6,8(3h,7h,9h)-trione

5. 1-methyl-7,9-dihydro-3h-purine-2,6,8-trione

6. 1-methyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione

7. 2ws4hq639j

8. Chebi:68441

9. Unii-2ws4hq639j

10. 7,9-dihydro-1-methyl-1h-purine-2,6,8(3h)-trione

11. Einecs 211-905-7

12. Mfcd00042987

13. Uric Acid, 1-methyl-

14. Chembl793

15. Schembl235671

16. 1h-purine-2,6,8(3h)-trione,7,9-dihydro-1-methyl-

17. 1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1-methyl-

18. Dtxsid70221063

19. Zinc1845780

20. Akos027320548

21. Cs-w010747

22. Hy-w010031

23. 1-methyluric Acid, >=98.0% (hplc)

24. Db-081567

25. Ft-0672361

26. Ft-0672362

27. W-203591

28. Q27136940

29. 1-methyl-2,3,6,7,8,9-hexahydro-1h-purine-2,6,8-trione

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₄O₃
Molecular Weight	182.14 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	182.04399007 g/mol
Monoisotopic Mass	182.04399007 g/mol
Topological Polar Surface Area	90.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	359
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