4CH-013701

Chemistry, 5 End Use API, 69 Related Intermediates

Manufacturers/Suppliers

5 Suppliers

5 Suppliers

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

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 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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

3-Methylxanthine is a known human metabolite of theobromine and theophylline.

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

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Bakul Group

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CAS Number

1076-22-8

End Use API

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufactur...

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufacture of high-quality Active Pharmaceutical Ingredients (APIs), Intermediates, and Speciality Chemicals. Since our inception in 1975, we have grown to become world leaders in the area of xanthine chemistry. They specialize in manufacturing APIs such as Linagliptin, Pentoxifylline, Theobromine, Doxofylline, Caffeine, Pamabrom, and others.

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CAS Number

1076-22-8

End Use API

Linagliptin

About the Company

Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceut...

Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceutical is engaged in the manufacturing and sales of high quality APIs and Intermediates.

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End Use API

Linagliptin

About the Company

Founded in 2003, Senary Chem is one of the Key High-Tech Enterprises of National Torch Plan. Senary locat...

Founded in 2003, Senary Chem is one of the Key High-Tech Enterprises of National Torch Plan. Senary located in National Cangzhou Lingang Economic and Technological Development Zone,Cangzhou City,Hebei Province. Senary cover an area of 67,000 square meters, and 300 professionals work there. Senary R&D organization recognized as the Hebei Provincial Engineering Technology Center is comprised of two R & D centers in Tianjin and Cangzhou, and it employs 80 experienced scientists in total. Senary focus on the development, production and sales of advanced pharmaceutical intermediates. Especially, Senary has leading technology and manufacturing capacity for diabetes drug intermediates. All intermediates of DPP4 and SGLT2 class drugs on market have been commercialized production. Senary has 150 sets of 50 ~ 8000L reactor with annual production capacity of 1,000 tons, which can handle both low and high temperature reactions within -100 ~ 240 ℃ range, all kinds of catalytic reactions within 0 ~ 5MPa pressure, and moisture and/or oxygen sensitive reactions. Senary also has expertise in chiral synthesis with leading technologies. The advanced sewage treatment system at Senery has processing capacity of 600 tons daily. Senary has an excellent team that has rich quality management experience.We have established a set of normative and perfect quality managment system,monitoring the whole process of risk assessment,R&D,transfer from pilot scale to commercial production,manufacturing,analysis and sales service. Senary will continue to dedicate on the field of pharmaceutical intermediates to provide the best service for domestic and foreign API pharmaceutical companies with high quality and timely supply of products.

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Kores India Limited

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1076-22-8

End Use API

Propentofylline

About the Company

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specia...

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specialty chemicals and pharmaceutical intermediates. In April 2006, the division has been renamed as ‘Pharmaceuticals & Chemicals Division’ to focus strongly on the manufacturing of active pharmaceutical ingredients and pharmaceutical intermediates. Located at Roha, the manufacturing site is about 140 km from the city of Mumbai and occupies an area of 40,000 sq.m. The division employs over 200 people and has the capacity to develop and execute a range of chemical processes. It also provides for innovative process design and scale-up.

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