Xanthine

Synopsis, Chemistry

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Also known as: 69-89-6, 2,6-dihydroxypurine, 2,6-dioxopurine, Isoxanthine, Xanthin, Xanthic oxide

Molecular Formula

C₅H₄N₄O₂

Molecular Weight

152.11 g/mol

InChI Key

LRFVTYWOQMYALW-UHFFFAOYSA-N

FDA UNII

1AVZ07U9S7

A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)

1 2D Structure

Xanthine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,7-dihydropurine-2,6-dione

2.1.2 InChI

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

2.1.3 InChI Key

LRFVTYWOQMYALW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1)C(=O)NC(=O)N2

2.2 Other Identifiers

2.2.1 UNII

1AVZ07U9S7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 69-89-6

2. 2,6-dihydroxypurine

3. 2,6-dioxopurine

4. Isoxanthine

5. Xanthin

6. Xanthic Oxide

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

8. Pseudoxanthine

9. 1h-purine-2,6-diol

10. 9h-purine-2,6-diol

11. Purine-2,6-diol

12. 1h-purine-2,6-dione, 3,7-dihydro-

13. 3,7-dihydro-1h-purine-2,6-dione

14. 3,7-dihydropurine-2,6-dione

15. 2,6(1,3)-purinedion

16. Purine-2(3h),6(1h)-dione

17. 2,6-dioxo-1,2,3,6-tetrahydropurine

18. Usaf Cb-17

19. 9h-xanthine

20. 3,9-dihydro-1h-purine-2,6-dione

21. Xan

22. 1h-purine-2,6-dione, 3,9-dihydro-

23. 9h-purine-2,6-(1h,3h)-dione

24. Purine-2,6-(1h,3h)-dione

25. Nsc 14664

26. Epa Pesticide Chemical Code 116900

27. Purine-2,6(1h,3h)-dione

28. Chebi:17712

29. Ai3-52268

30. 7h-purine-2,6-diol

31. 9h-purine-2,6(1h,3h)-dione

32. Mfcd00078453

33. Chembl1424

34. 1avz07u9s7

35. 3,9-dihydropurine-2,6-dione

36. Nsc-14664

37. 1262670-81-4

38. 1h-purine-2,6(3h,9h)-dione

39. Xanthine (van)

40. Ccris 994

41. Einecs 200-718-6

42. Unii-1avz07u9s7

43. Dioxopurine

44. Dioxypurin

45. 7h-xanthine

46. 2-oxohypoxanthine

47. 2,6-dioxypurine

48. Xanthine,(s)

49. 2,6-dihydroxypurin

50. Xanthine, 98%

51. Purine-2,3h)-dione

52. Xanthine, >=99%

53. Xanthine-13c15n2

54. 2uz9

55. Xanthine [inci]

56. Xanthine [mi]

57. Xanthine-13c-15n2

58. Bmse000127

59. Molmap_000070

60. Xanthine [who-dd]

61. Xanthine, P.a., 99%

62. 9h-purine-2,3h)-dione

63. Cambridge Id 5126190

64. Schembl4965

65. Xanthine (van) (8ci)

66. 2,2,3,6-tetrahydropurine

67. Oprea1_474175

68. 1h,3h,7h-xanthine

69. 1h,3h,9h-xanthine

70. Xanthine, Bioultra, >=99%

71. Amy239

72. Gtpl4557

73. Dtxsid4035120

74. 3,7-dihydro-purine-2,6-dione

75. 3,9-dihydro-purine-2,6-dione

76. Bdbm82009

77. Chebi:48517

78. Lrfvtywoqmyalw-uhfffaoysa-

79. 2,6-dihydroxypurine; Isoxanthine

80. Hms1659g11

81. Hms3604g12

82. Bcp15189

83. Cas_1188

84. Nsc_1188

85. Nsc14664

86. 1h-purine-2,6(3h, 7h)-dione

87. Bbl028159

88. Bdbm50227193

89. Stl064827

90. Stl453051

91. Zinc13517187

92. Akos000498219

93. Akos005208756

94. Akos015896921

95. Ac-8422

96. Am83905

97. Ccg-266216

98. Cs-w018105

99. Db02134

100. Fs-3231

101. Hy-w017389

102. Sdccgmls-0065805.p001

103. Cid 5280342

104. 2,6-dioxo-1,2,3, 6-tetrahydropurine

105. Ncgc00164338-01

106. Sy030113

107. Db-015929

108. 2,3,6,7-tetrahydro-1h-purine-2,6-dione

109. Ft-0631300

110. S3693

111. X0004

112. C00385

113. D71218

114. Q50980

115. X-0950

116. Ab00171825-02

117. A836687

118. Z57825360

119. 92ab342e-6550-4b2b-ad76-e75ac1c2eb45

120. Xanthine, >=99.5% (hplc), Purified By Recrystallization

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₅H₄N₄O₂
Molecular Weight	152.11 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	152.03342538 g/mol
Monoisotopic Mass	152.03342538 g/mol
Topological Polar Surface Area	86.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	217
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