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Also known as: 1,7-dimethylxanthine, 611-59-6, P-xanthine, 1h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, 1,7-dimethyl-3h-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-1h-purine-2,6-dione

Molecular Formula

C₇H₈N₄O₂

Molecular Weight

180.16 g/mol

InChI Key

QUNWUDVFRNGTCO-UHFFFAOYSA-N

FDA UNII

Q3565Y41V7

p-xanthine is a natural product found in Mus musculus, Citrus maxima, and other organisms with data available.

1 2D Structure

Paraxanthine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,7-dimethyl-3H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

2.1.3 InChI Key

QUNWUDVFRNGTCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2)C

2.2 Other Identifiers

2.2.1 UNII

Q3565Y41V7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,7-dimethylxanthine

2.3.2 Depositor-Supplied Synonyms

1. 1,7-dimethylxanthine

2. 611-59-6

3. P-xanthine

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

5. 1,7-dimethyl-3h-purine-2,6-dione

6. 3,7-dihydro-1,7-dimethyl-1h-purine-2,6-dione

7. Xanthine, 1,7-dimethyl-

8. Caffeine Impurity F

9. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione

10. 1,7-dimethyl-xanthine

11. Chembl1158

12. Chebi:25858

13. Nsc-400018

14. Q3565y41v7

15. 1,7-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

16. Einecs 210-271-9

17. Nsc 400018

18. Brn 0197907

19. Unii-q3565y41v7

20. Mfcd00005727

21. Paraxanthine(72%)

22. Spectrum2_001733

23. Spectrum3_000774

24. Spectrum4_001207

25. Spectrum5_001506

26. Lopac-d-5385

27. Paraxanthine [inci]

28. Dsstox_cid_30853

29. Dsstox_gsid_52281

30. Lopac0_000389

31. Bspbio_002448

32. Kbiogr_001614

33. 5-26-13-00554 (beilstein Handbook Reference)

34. Mls000859929

35. Divk1c_000081

36. Schembl232702

37. Spectrum2300170

38. Spbio_001806

39. Schembl4651937

40. Dtxsid2052281

41. Hms500e03

42. Kbio1_000081

43. Kbio3_001668

44. Ninds_000081

45. Hms2231k19

46. Hms3261m19

47. Hms3370a12

48. Zinc120234

49. Tox21_303803

50. Tox21_500389

51. Bdbm50042210

52. Ccg-39489

53. Nsc400018

54. 1,7-dimethylxanthine, ~98%, Solid

55. Akos015913484

56. Cs-w017214

57. Hy-w016498

58. Lp00389

59. Sdccgsbi-0050376.p003

60. 1,7-dimethylxanthine-[13c4,15n3]

61. Idi1_000081

62. Ncgc00015347-01

63. Ncgc00015347-02

64. Ncgc00015347-03

65. Ncgc00015347-04

66. Ncgc00015347-05

67. Ncgc00015347-06

68. Ncgc00015347-07

69. Ncgc00015347-09

70. Ncgc00093817-01

71. Ncgc00093817-02

72. Ncgc00093817-03

73. Ncgc00093817-04

74. Ncgc00261074-01

75. Ncgc00357087-01

76. As-64037

77. Caffeine Impurity F [ep Impurity]

78. Cas-611-59-6

79. Smr000326790

80. Db-005072

81. Eur J Pharmacol 179: 295 (1990)

82. 1h-purine-2, 3,7-dihydro-1,7-dimethyl-

83. 3-(4-methoxy-1-naphthyl)acrylicacid

84. D5696

85. Eu-0100389

86. Ft-0632550

87. Ft-0673516

88. D 5385

89. D94772

90. 1,7-dimethylxanthine 100 Microg/ml In Methanol

91. A853055

92. Q419223

93. Sr-01000075184

94. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione #

95. 1,7-dimethylxanthine 100 Microg/ml In Acetonitrile

96. Sr-01000075184-1

97. Brd-k24084088-001-02-2

98. Brd-k24084088-001-06-3

99. Caffeine Monohydrate Impurity F [ep Impurity]

100. 1,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione (paraxanthine; 1,7-dimethylxanthine)

101. Paraxanthine Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

102. 1,7-dimethyl-3,7-dihydro- 1h-purine-2,6-dione (caffeine Impurity F), Pharmaceutical Secondary Standard; Certified Reference Material

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₈N₄O₂
Molecular Weight	180.16 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.06472551 g/mol
Monoisotopic Mass	180.06472551 g/mol
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	267
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

Paraxanthine has known human metabolites that include 1,7-Dimethyluric acid and 1-Methylxanthine.

Paraxanthine is a known human metabolite of caffeine.

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

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