3-Methylxanthine

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5 End Use APIs
78 Related Intermediates

Chemistry

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Also known as: 1076-22-8, 2,6-dihydroxy-3-methylpurine, 3-methyl-1h-purine-2,6(3h,7h)-dione, 3-methyl-7h-purine-2,6-dione, 3 mx, Xanthine, 3-methyl-

Molecular Formula

C₆H₆N₄O₂

Molecular Weight

166.14 g/mol

InChI Key

GMSNIKWWOQHZGF-UHFFFAOYSA-N

FDA UNII

WS6X982OEC

purine analog is a natural product found in Arabidopsis thaliana, Symplegma rubra, and Apis cerana with data available.

1 2D Structure

CAS 1076-22-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

2.1.3 InChI Key

GMSNIKWWOQHZGF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)NC1=O)NC=N2

2.2 Other Identifiers

2.2.1 UNII

WS6X982OEC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-methylxanthine, Methyl-(13)c-labeled

2. 3-methylxanthine, Monopotassium Salt

3. 3-methylxanthine, Monosodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 1076-22-8

2. 2,6-dihydroxy-3-methylpurine

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

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

5. 3 Mx

6. Xanthine, 3-methyl-

7. 3-methyl Xanthine

8. 1h-purine-2,6-dione, 3,7-dihydro-3-methyl-

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

10. 3-methyl-7h-xanthine

11. 3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

12. Mfcd00005580

13. Chembl619

14. Ws6x982oec

15. Theophylline Related Compound B

16. 3-methyl-3,7-dihydro-1h-purine-2,6-dione

17. Chebi:62207

18. Nsc-515466

19. 3-methyl-3,9-dihydro-purine-2,6-dione

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

21. 3-methyl-3,7-dihydro-1h-purine-2,6-dione (3-methylxanthine)

22. Ccris 5817

23. 3-methyl-3,7(9)-dihydro-purine-2,6-dione

24. Einecs 214-058-1

25. Unii-ws6x982oec

26. Nsc 515466

27. 3-methyl-xanthine

28. 3-methyl-9h-xanthine

29. Spectrum_001898

30. 3-methyl-1h-purine-2,6(3h,9h)-dione

31. Specplus_000737

32. Linagliptin Intermediates

33. Spectrum2_000502

34. Spectrum3_001652

35. Spectrum4_001571

36. Spectrum5_001544

37. 3-methylxanthine, 98%

38. N(1)-demethyltheophylline

39. 2-oxo-3-methylhypoxanthine

40. Oprea1_233226

41. Oprea1_288071

42. Bspbio_003403

43. Kbiogr_002122

44. Kbioss_002428

45. Bidd:gt0266

46. Divk1c_006833

47. Schembl237146

48. Spectrum1504182

49. Spbio_000423

50. Schembl8663339

51. 3-methyl-3h-purine-2,6-diol

52. 3-methyl-9h-purine-2,6-dione

53. Chebi:62208

54. Kbio1_001777

55. Kbio2_002422

56. Kbio2_004990

57. Kbio2_007558

58. Kbio3_002623

59. Dtxsid90148107

60. 1-methylxanthine (1-mx)

61. Bcp18161

62. Zinc4685854

63. Bbl012772

64. Bdbm50001515

65. Ccg-39565

66. Geo-01981

67. Nsc515466

68. S6186

69. Stk776266

70. Wln: T56 Bm Dn Fnvmvj F1

71. Akos002272340

72. Akos004120009

73. Akos006221835

74. Zinc100459831

75. Cs-w020049

76. Ds-1280

77. 3-methyl-3,7-dihydropurine-2,6-dione

78. 1h-purine-2, 3,7-dihydro-3-methyl-

79. Ncgc00095330-01

80. Ncgc00095330-02

81. Ncgc00178088-01

82. 3-methyl-3,7-dihydro-purine-2,6-dione

83. Hy-50723

84. Sy031706

85. Db-040769

86. 3,9-dihydro-3-methyl-1h-purine-2,6-dione

87. Am20080030

88. Ft-0616197

89. M2073

90. Theophylline Impurity B [ep Impurity]

91. Pentoxifylline Impurity B [ep Impurity]

92. 3-methyl-3,9-dihydro-1h-purine-2,6-dione #

93. 3-methyl-3,9-dihydro-2h,6h-purine-2,6-dione

94. 3-methyl-7h-purine-2,6-dione;3-methylxanthine

95. Theophylline Related Compound B [usp-rs]

96. 076m228

97. A801730

98. J-505016

99. W-108741

100. Q27888118

101. Theophylline Related Compound B [usp Impurity]

102. Theophylline Monohydrate Impurity B [ep Impurity]

103. Z1741977122

104. 3-methyl-3,9-dihydro-purine-2,6-dione(3-methyl Xanthine)

105. Theophylline Related Compound B, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₄O₂
Molecular Weight	166.14 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	166.04907545 g/mol
Monoisotopic Mass	166.04907545 g/mol
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	242
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