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    Technical details about DSSTox_CID_3743, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3743

    APIs // Active Pharmaceutical Ingredients

    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: Xanthinol nicotinate, 437-74-1, Xantinol nicotinate, Complamin, Angioamin, Teonicol
    Molecular Formula
    C19H26N6O6
    Molecular Weight
    434.4  g/mol
    InChI Key
    GEPMAHVDJHFBJI-UHFFFAOYSA-N
    FDA UNII
    8G60H12X2D
    A vasodilator used in peripheral vascular disorders and insufficiency. It may cause gastric discomfort and hypotension.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
    2.1.3 InChI Key
    GEPMAHVDJHFBJI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8G60H12X2D
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Complamin

    2. Complamine

    3. Komplamin

    4. Niacinate, Xanthinol

    5. Nicotinate, Xanthinol

    6. Nicotinate, Xantinol

    7. Sadamin

    8. Sadamine

    9. Teonicol

    10. Xanthinol Nicotinate

    11. Xantinol Nicotinate

    12. Xantinol-nicotinat-ratiopharm

    13. Xavin

    2.3.2 Depositor-Supplied Synonyms

    1. Xanthinol Nicotinate

    2. 437-74-1

    3. Xantinol Nicotinate

    4. Complamin

    5. Angioamin

    6. Teonicol

    7. Complamex

    8. Landrina

    9. Sadamine

    10. Stenalgil

    11. Xanidil

    12. Vedrin

    13. Complamin Retard

    14. Xavin

    15. Xanthinol Niacinate [usan]

    16. Sk 331 A

    17. Xantinol Nicotinate [inn]

    18. Nsc-113217

    19. Xanthinol Niacinate (usan)

    20. Mls000028609

    21. Sk 331a

    22. 8g60h12x2d

    23. Nsc113217

    24. Nicotinic Acid, Compd. With 3,7-dihydro-7-(2-hydroxy-3-((2-hydroxyethyl) Methylamino)propyl)-1,3-dimethyl-1h-purine-2,6-dione

    25. Ncgc00021151-02

    26. Angiomin

    27. Sadamin

    28. Smr000058741

    29. 3-pyridinecarboxylic Acid Compd. With 3,7-dihydro-7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)-1,3-dimethyl-1h-purine-2,6-dione (1:1)

    30. 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione Nicotinate

    31. 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic Acid

    32. Xanthinolium Nicotinicum

    33. Xantinoli Nicotinas

    34. Xantinolo Nicotinato [dcit]

    35. 7-{2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl}theophylline, Compound With Nicotinic Acid (1:1)

    36. Nicotinic Acid, Compd. With 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline (1:1)

    37. Xantinolo Nicotinato

    38. Nicotinate De Xantinol

    39. Nicotinato De Xantinol

    40. Xantinoli Nicotinas [inn-latin]

    41. Einecs 207-115-7

    42. Nicotinate De Xantinol [inn-french]

    43. Nicotinato De Xantinol [inn-spanish]

    44. Methoxylin, Compd. With Nicotinic Acid

    45. Nsc 113217

    46. Unii-8g60h12x2d

    47. Angioamincomplamin

    48. Complamin (tn)

    49. 7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophylline, Compound With Nicotinic Acid (1:1)

    50. 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline, Compound With Nicotinic Acid (1:1)

    51. Opera_id_260

    52. 7-(3-(n-(2-hydroxyethyl)amino)-2-hydroxypropyl)thiophylline Nicotinate

    53. Dsstox_cid_3743

    54. Xantinol Nicotinate ,(s)

    55. 7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophylline Compd. With Nicotinic Acid

    56. Dsstox_rid_77178

    57. Dsstox_gsid_23743

    58. 7- 2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl Theophylline, Compound With Nicotinic Acid (1:1)

    59. Mls001148608

    60. Mls001424204

    61. Mls006010909

    62. Schembl121655

    63. Chembl1560089

    64. Dtxsid0023743

    65. Xanthinol Niacinate [mi]

    66. Hms2052e09

    67. Hms2230j12

    68. Hms3371o12

    69. Hms3394e09

    70. Hy-b1815

    71. Xantinol Nicotinate [mart.]

    72. Tox21_110866

    73. Mfcd00058342

    74. S4868

    75. Xantinol Nicotinate [who-dd]

    76. Akos005267237

    77. Ccg-101097

    78. Ccg-269063

    79. Nc00347

    80. Ncgc00164435-01

    81. 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione; Nicotinic Acid

    82. As-11613

    83. Cas-437-74-1

    84. Nicotinic Acid, Compd. With 7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophylline(1:1)

    85. Db-051164

    86. Cs-0013860

    87. Ft-0603393

    88. D06334

    89. E75972

    90. A913692

    91. Sr-01000000242

    92. Q5814478

    93. Sr-01000000242-4

    94. 3-pyridinecarboxylic Acid Compd. With 3,3-dimethyl-1h-purine-2,6-dione (1:1)

    95. (+/-)-7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophylline, Compound With Nicotinic Acid (1:1)

    96. {7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline,} Compound With Nicotinic Acid (1:1)

    97. 3-pyridinecarboxylic Acid & {3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,} 3-dimethyl-1h-purine-2,6-dione (1:1)

    98. 3-pyridinecarboxylic Acid, Compd. With 3, {7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,} 3-dimethyl-1h-purine-2,6-dione (1:1)

    99. 3-pyridinecarboxylic Acid,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1h-purine-2,6-dione (1:1)

    100. 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione; Pyridine-3-carboxylic Acid

    101. Nicotinic Acid Compound With 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione (1:1)

    102. Nicotinic Acid, Compd. With {7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline} (1:1)

    103. Pyridine-3-carboxylic Acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione (1:1)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 434.4 g/mol
    Molecular Formula C19H26N6O6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass434.19138257 g/mol
    Monoisotopic Mass434.19138257 g/mol
    Topological Polar Surface Area152 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity548
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Vasodilator Agents

    Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

    4.2 ATC Code

    C - Cardiovascular system

    C04 - Peripheral vasodilators

    C04A - Peripheral vasodilators

    C04AD - Purine derivatives

    C04AD02 - Xantinol nicotinate

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