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Also known as: 33868-03-0, 1,7-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,7-dimethyl-1h-purine-2,6,8(3h)-trione, 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione, Z633z7kaju, Chebi:68449

Molecular Formula

C₇H₈N₄O₃

Molecular Weight

196.16 g/mol

InChI Key

NOFNCLGCUJJPKU-UHFFFAOYSA-N

FDA UNII

Z633Z7KAJU

1 2D Structure

1,7-Dimethyluric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,7-dimethyl-3,9-dihydropurine-2,6,8-trione

2.1.2 InChI

InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)

2.1.3 InChI Key

NOFNCLGCUJJPKU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(NC1=O)NC(=O)N(C2=O)C

2.2 Other Identifiers

2.2.1 UNII

Z633Z7KAJU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 33868-03-0

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

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

4. 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione

5. Z633z7kaju

6. Chebi:68449

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

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

9. 1,7-dimethyluricacid

10. 1,7-dimethyluric Acid-[13c4,15n3]

11. Unii-z633z7kaju

12. 1,7-dimethylurate

13. Einecs 251-706-2

14. 1,7-dimethyl Uric Acid

15. Chembl794

16. Schembl232390

17. 1,7-dmua

18. Dtxsid30187499

19. Uric Acid, 1,7-dimethyl-

20. Mfcd00005713

21. Akos030254517

22. Zinc100034396

23. At25382

24. Db-048510

25. Hy-126061

26. Cs-0090342

27. Ft-0639134

28. 1,7-dimethyluric Acid, >=97.0% (hplc)

29. Q21546942

30. 1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,7-dimethyl-

31. 17u

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₈N₄O₃
Molecular Weight	196.16 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	196.05964013 g/mol
Monoisotopic Mass	196.05964013 g/mol
Topological Polar Surface Area	81.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	386
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

1,7-Dimethyluric acid is a known human metabolite of paraxanthine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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