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Overview of CAS 1076-22-8

Client Email Product
4CH-013701
PharmaCompass
4CH-013701
Also known as: 1076-22-8, 3-methyl-1h-purine-2,6(3h,7h)-dione, 2,6-dihydroxy-3-methylpurine, Xanthine, 3-methyl-, 3 mx, 3-methyl-7h-purine-2,6-dione
Molecular Formula
C6H6N4O2
Molecular Weight
166.14  g/mol
InChI Key
GMSNIKWWOQHZGF-UHFFFAOYSA-N
FDA UNII
WS6X982OEC

1 2D Structure

4CH-013701

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 Depositor-Supplied Synonyms

1. 1076-22-8

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

3. 2,6-dihydroxy-3-methylpurine

4. Xanthine, 3-methyl-

5. 3 Mx

6. 3-methyl-7h-purine-2,6-dione

7. 3-methyl Xanthine

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

9. Unii-ws6x982oec

10. 3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

11. Ccris 5817

12. 3-methyl-9h-xanthine

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

14. Einecs 214-058-1

15. Chembl619

16. Nsc 515466

17. Chebi:62207

18. Gmsnikwwoqhzgf-uhfffaoysa-n

19. Mfcd00005580

20. Sbb002920

21. 3-methyl-3,7-dihydropurine-2,6-dione

22. 3-methyl-3,9-dihydro-purine-2,6-dione

23. 3-methyl-3,9-dihydro-1h-purine-2,6-dione

24. 3-methyl-1,3-dihydropurine-2,6-dione

25. 3-methyl-3,7(9)-dihydro-purine-2,6-dione

26. 3-methyl-xanthine

27. 3-methyl-7h-xanthine

28. Spectrum_001898

29. Theophylline Impurity B

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

31. Specplus_000737

32. Ac1l2eis

33. Ac1q6lgd

34. 3-methyl-3,7-dihydro-1h-purin-2,6-dion

35. Spectrum2_000502

36. Spectrum3_001652

37. Spectrum4_001571

38. Spectrum5_001544

39. 3-methylxanthine, 98%

40. N(1)-demethyltheophylline

41. 2-oxo-3-methylhypoxanthine

42. Ac1q3zj4

43. Acmc-1bt43

44. Ws6x982oec

45. Oprea1_233226

46. Oprea1_288071

47. Bspbio_003403

48. Kbiogr_002122

49. Kbioss_002428

50. Ksc492q5r

51. Bidd:gt0266

52. Divk1c_006833

53. Schembl237146

54. Spectrum1504182

55. Spbio_000423

56. Acmc-2098x5

57. Schembl8663339

58. Jsp000680

59. 3-methyl-3h-purine-2,6-diol

60. 3-methyl-9h-purine-2,6-dione

61. Chebi:62208

62. Ctk3j2858

63. Kbio1_001777

64. Kbio2_002422

65. Kbio2_004990

66. Kbio2_007558

67. Kbio3_002623

68. Ks-00000dpj

69. Dtxsid90148107

70. Molport-000-511-760

71. Molport-001-783-700

72. 1-methylxanthine (1-mx)

73. Bb_nc-2283

74. 3-methylxanthine, 98% 250mg

75. Zero/005108

76. Zinc4685854

77. Anw-15831

78. Bbl012772

79. Bdbm50001515

80. Ccg-39565

81. Geo-01981

82. Nsc515466

83. Stk776266

84. Wln: T56 Bm Dn Fnvmvj F1

85. Akos002272340

86. Akos004120009

87. Akos006221835

88. Zinc100459831

89. Cs-w020049

90. Ds-1280

91. Ls21223

92. Mcule-1015315695

93. Nsc-515466

94. Rp22873

95. 1h-purine-2, 3,7-dihydro-3-methyl-

96. Ncgc00095330-01

97. Ncgc00095330-02

98. Ncgc00178088-01

99. 3-methyl-3,7-dihydro-purine-2,6-dione

100. Aj-51923

101. Ak-72940

102. An-25217

103. Br-72940

104. Cj-12209

105. Kb-67712

106. Sc-14084

107. Ab0034663

108. Db-040769

109. Ls-162544

110. St4105010

111. Tc-171085

112. 3,9-dihydro-3-methyl-1h-purine-2,6-dione

113. 4ch-013701

114. Am20080030

115. Bg00601263

116. Ft-0616197

117. M2073

118. X8852

119. C16357

120. S-2007

121. 3-methyl-3,9-dihydro-1h-purine-2,6-dione #

122. 3-methyl-3,9-dihydro-2h,6h-purine-2,6-dione

123. 076m228

124. A801730

125. I14-4637

126. J-505016

127. W-108741

128. 1h-purine-2,6-dione, 3,7-dihydro-3-methyl- (9ci)

129. Z1741977122

130. 3-methyl-3,9-dihydro-purine-2,6-dione(3-methyl Xanthine)

131. 3-methyl-3,7-dihydro-1h-purine-2,6-dione (3-methylxanthine)

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

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 166.14 g/mol
Molecular Formula C6H6N4O2
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass166.049 g/mol
Monoisotopic Mass166.049 g/mol
Topological Polar Surface Area78.1 A^2
Heavy Atom Count12
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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