Prestwick3_000172

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Also known as: 519-37-9, 7-(2-hydroxyethyl)theophylline, Aethophyllinum, Oxyphylline, Cordalin, Frekaphyllin

Molecular Formula

C₉H₁₂N₄O₃

Molecular Weight

224.22 g/mol

InChI Key

NWPRCRWQMGIBOT-UHFFFAOYSA-N

FDA UNII

L164909TBI

1 2D Structure

Prestwick3_000172

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione

2.1.2 InChI

InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

2.1.3 InChI Key

NWPRCRWQMGIBOT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO

2.2 Other Identifiers

2.2.1 UNII

L164909TBI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-(2-hydroxyethyl)theophylline

2. Aethophyllinum

3. Beta-hydroxyethyltheophylline

4. Etophyllin

5. Etophylline

6. Oxyethyltheophylline

7. Oxyphylline

8. Soluphylline

2.3.2 Depositor-Supplied Synonyms

1. 519-37-9

2. 7-(2-hydroxyethyl)theophylline

3. Aethophyllinum

4. Oxyphylline

5. Cordalin

6. Frekaphyllin

7. Soluphylline

8. Phyllocormin N

9. Ascorphylline

10. Dilaphyllin

11. Oxytheonyl

12. Oxyethyltheophylline

13. Sklerodormal

14. Bio-phylline

15. Corophyllin-n

16. Oxphylline (amido)

17. 1,3-dimethyl-7-(2-hydroxyethyl)xanthine

18. 7-theophyllineethanol

19. 7-hydroxyethyltheophylline

20. Oxyphyllin

21. 7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

22. 7-(hydroxyethyl)theophylline

23. Hydroxyethyl Theophylline

24. Theophylline, 7-(2-hydroxyethyl)-

25. Oxyaethyltheophyllin

26. Hydroxyethyltheophylline

27. 7-(2-hydroxyethyl)-1,3-dimethylxanthine

28. Nsc 113373

29. Theophylline Related Compound F

30. 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione

31. Beta-hydroxyethyl Theophylline

32. Doxophylline Metabolite M4

33. 7-(2-hydroxyethyl)-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

34. Chembl699

35. Nsc-113373

36. 1h-purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-

37. 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1h-purine-2,6-dione

38. Mls000115542

39. 7-(2'-hydroxyethyl)theophylline

40. Kt-200g

41. L164909tbi

42. Etofylline (inn)

43. 7-(.beta.-hydroxyethyl)theophylline

44. 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

45. Ncgc00016479-06

46. Oxyetophyllinum

47. Cas-519-37-9

48. Smr000058179

49. Etofylline [inn]

50. Dsstox_cid_3031

51. Dsstox_rid_76839

52. Dsstox_gsid_23031

53. Etofillina [dcit]

54. Etofillina

55. Etofyllinum

56. Oxphylline

57. Etofilina

58. Etofylline [inn:ban]

59. Etofilina [inn-spanish]

60. Etofyllinum [inn-latin]

61. Oxyaethyltheophyllin [german]

62. Einecs 208-269-8

63. Brn 0251760

64. Unii-l164909tbi

65. Oxyphyllin (tn)

66. Prestwick_210

67. Mfcd00055055

68. Spectrum_000319

69. 7-(beta-hydroxyethyl)-theophylline

70. Etofylline [mi]

71. Opera_id_628

72. Prestwick0_000172

73. Prestwick1_000172

74. Prestwick2_000172

75. Prestwick3_000172

76. Spectrum2_001819

77. Spectrum3_001711

78. Spectrum4_000179

79. Spectrum5_001332

80. Chemdiv2_005108

81. Cambridge Id 6649214

82. Etofylline [mart.]

83. Etofylline [who-dd]

84. Bspbio_000063

85. Bspbio_003322

86. Kbiogr_000697

87. Kbioss_000799

88. 5-26-14-00038 (beilstein Handbook Reference)

89. Mls000069731

90. Bidd:gt0586

91. Divk1c_000052

92. Schembl149271

93. Spectrum2300357

94. Spbio_001837

95. Spbio_001984

96. 7-(b-hydroxyethyl)theophylline

97. Bpbio1_000071

98. Dtxsid5023031

99. Etofylline [ep Impurity]

100. Bcbcmap01_000126

101. Chebi:94764

102. Hms500c14

103. Kbio1_000052

104. Kbio2_000799

105. Kbio2_003367

106. Kbio2_005935

107. Kbio3_002542

108. Zinc57358

109. Ninds_000052

110. Hms1383i04

111. Hms1568d05

112. Hms2095d05

113. Hms2235k09

114. Hms3370p21

115. Hms3712d05

116. Etofylline 1.0 Mg/ml In Methanol

117. Hy-b1209

118. Tox21_110447

119. Bdbm50025585

120. Ccg-39731

121. Nsc113373

122. S5029

123. Stk970528

124. 7-( Beta -hydroxyethyl)-theophylline

125. Akos000121416

126. Tox21_110447_1

127. Cs-4837

128. Gs-6113

129. Idi1_000052

130. Idi1_003823

131. Smp1_000162

132. 7-(beta-hydroxyethyl)theophylline, Solid

133. Ncgc00016479-01

134. Ncgc00016479-02

135. Ncgc00016479-03

136. Ncgc00016479-04

137. Ncgc00016479-05

138. Ncgc00016479-07

139. Ncgc00016479-08

140. Ncgc00016479-09

141. Ncgc00016479-11

142. Ncgc00022341-03

143. Ncgc00022341-04

144. Ncgc00178140-01

145. Ncgc00178140-02

146. Ab00052458

147. Ft-0668429

148. Theophylline Impurity F [ep Impurity]

149. Wln: T56 Bn Dn Fnvnvj B2q F1 H1

150. Diprophylline Impurity C [ep Impurity]

151. D07933

152. H10495

153. Theophylline Related Compound F [usp-rs]

154. A828855

155. Sr-01000000166

156. 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione

157. Q3733837

158. Sr-01000000166-3

159. W-109548

160. Brd-k83064458-001-05-7

161. Theophylline Related Compound F [usp Impurity]

162. Theophylline Monohydrate Impurity F [ep Impurity]

163. Z112207554

164. Etofylline, European Pharmacopoeia (ep) Reference Standard

165. 1h-purine-2, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-

166. 7-(2-hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

167. 7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione #

168. Theophylline Related Compound F, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₄O₃
Molecular Weight	224.22 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	224.09094026 g/mol
Monoisotopic Mass	224.09094026 g/mol
Topological Polar Surface Area	78.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	322
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