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    Technical details about DSSTox_CID_3031, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3031

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    MARKET PLACE

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. 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

    2D Structure

    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 Weight 224.22 g/mol
    Molecular Formula C9H12N4O3
    XLogP3-1.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass224.09094026 g/mol
    Monoisotopic Mass224.09094026 g/mol
    Topological Polar Surface Area78.7 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity322
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Bronchodilator Agents

    Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)

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