DSSTox_CID_3743

Synopsis, Chemistry

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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

DSSTox_CID_3743

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 Formula	C₁₉H₂₆N₆O₆
Molecular Weight	434.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	434.19138257 g/mol
Monoisotopic Mass	434.19138257 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2