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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 5-methyluracil, 65-71-4, 2,4-dihydroxy-5-methylpyrimidine, Thymin, 5-methylpyrimidine-2,4(1h,3h)-dione, Thymine anhydrate

Molecular Formula

C₅H₆N₂O₂

Molecular Weight

126.11 g/mol

InChI Key

RWQNBRDOKXIBIV-UHFFFAOYSA-N

FDA UNII

QR26YLT7LT

One of four constituent bases of DNA.

1 2D Structure

Thymine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-1H-pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

2.1.3 InChI Key

RWQNBRDOKXIBIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CNC(=O)NC1=O

2.2 Other Identifiers

2.2.1 UNII

QR26YLT7LT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5 Methyluracil

2. 5-methyluracil

2.3.2 Depositor-Supplied Synonyms

1. 5-methyluracil

2. 65-71-4

3. 2,4-dihydroxy-5-methylpyrimidine

4. Thymin

5. 5-methylpyrimidine-2,4(1h,3h)-dione

6. Thymine Anhydrate

7. 2,4(1h,3h)-pyrimidinedione, 5-methyl-

8. 5-methyl-2,4(1h,3h)-pyrimidinedione

9. Thymin (purine Base)

10. 5-methyl-1h-pyrimidine-2,4-dione

11. 5-methyl Uracil

12. 5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

13. Ccris 5584

14. 5-methylpyrimidine-2,4-diol

15. 5-methylpyrimidine-2,4-dione

16. 4-hydroxy-5-methylpyrimidin-2(1h)-one

17. Chebi:17821

18. Ai3-25479

19. Nsc14705

20. Mfcd00006026

21. Qr26ylt7lt

22. Chembl993

23. Zidovudine Related Compound C

24. 5-methyl-2,4-dihydroxypyrimidine

25. Nsc-14705

26. 123430-67-1

27. 153445-43-3

28. 5-methylpyrimidine-2,4(1h,3h)-dione (thymine)

29. Thy

30. Thymine-t

31. Thymine (van)

32. (3h)methylthymidine

33. Methyl-3h Thymidine

34. Thymine (8ci)

35. Nsc-168663

36. 5-methy Uracil(thymine)

37. Einecs 200-616-1

38. Unii-qr26ylt7lt

39. Nsc 14705

40. 5-methyl-uracil

41. Thymine,(s)

42. Thymine [inci]

43. Thymine, >=99%

44. Thymine [mi]

45. Zidovudine Ep Impurity C

46. Thymine [who-dd]

47. Epitope Id:167476

48. Schembl5235

49. Dsstox_cid_30914

50. Dsstox_gsid_52342

51. 2,4(1h,3h)-pyrimidinedione, 5-methyl- (9ci)

52. 4(1h)-pyrimidinone, 2-hydroxy-5-methyl- (9ci)

53. 4(3h)-pyrimidinone, 2-hydroxy-5-methyl- (9ci)

54. 5-methyl-2,4-dioxypyrimidine

55. Thymine [usp Impurity]

56. 2.6-dioxy-5-methyl-pyrimidin

57. Gtpl4581

58. Dtxsid4052342

59. Schembl15496760

60. Schembl16356870

61. Wln: T6n Cnj Bq Dq E1

62. 2,4(1h,3h)-pyrimidinedione, 5-methyl-, Labeled With Tritium

63. Zinc157062

64. Bcp22973

65. 2,3h)-pyrimidinedione, 5-methyl-

66. Tox21_303929

67. Bdbm50134397

68. S9382

69. Stl280241

70. Stl477641

71. Stavuine Impurity A [who-ip]

72. Akos000120923

73. Akos002337369

74. Ac-7756

75. Am81332

76. Ccg-266101

77. Cs-w011166

78. Db03462

79. Hy-w010450

80. Sb57778

81. Zidovudine Impurity C [who-ip]

82. Cas-65-71-4

83. Cid 5274265

84. Ncgc00357169-01

85. 2792-47-4

86. Sy014896

87. Thymine, Vetec(tm) Reagent Grade, 99%

88. Db-016098

89. Zidovudine Impurity C [ep Impurity]

90. Ft-0602550

91. Ft-0675207

92. Ft-0771534

93. T0234

94. C00178

95. T-3845

96. Thymine, Suitable For Cell Culture, Bioreagent

97. Zidovudine Related Compound C [usp-rs]

98. 006t026

99. A835203

100. Q171973

101. Sr-01000945223

102. Sr-01000945223-1

103. Zidovudine Related Compound C [usp Impurity]

104. 036b9f1d-9b61-4ced-967c-bf1da180e5c2

105. F0001-1753

106. Zidovudine Related Compound C, United States Pharmacopeia (usp) Reference Standard

107. 3059-73-2

108. Thymine(zidovudine Related Compound C), Pharmaceutical Secondary Standard; Certified Reference Material

109. Thymine; Usp Zidovudine Related Compound C; 5-methyluracil; 5-methylpyrimidine-2,4(1h,3h)-dione; 4-hydroxy-5-methylyrimidin-2(1h)-one

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₅H₆N₂O₂
Molecular Weight	126.11 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.042927438 g/mol
Monoisotopic Mass	126.042927438 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	195
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