Acefylline

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Also known as: 652-37-9, Theophylline-7-acetic acid, Acephylline, Theophyllineacetic acid, Carboxymethyltheophylline, Theophyllin-7-ylacetic acid

Molecular Formula

C₉H₁₀N₄O₄

Molecular Weight

238.20 g/mol

InChI Key

HCYFGRCYSCXKNQ-UHFFFAOYSA-N

FDA UNII

M494UE2YEP

acefylline is a natural product found in Pogostemon cablin with data available.

1 2D Structure

Acefylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2.1.2 InChI

InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

2.1.3 InChI Key

HCYFGRCYSCXKNQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

M494UE2YEP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-theophyllineacetic Acid

2. Acefylline, Sodium Salt

3. Acephylline

4. Theophylline-7-acetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 652-37-9

2. Theophylline-7-acetic Acid

3. Acephylline

4. Theophyllineacetic Acid

5. Carboxymethyltheophylline

6. Theophyllin-7-ylacetic Acid

7. 7-(carboxymethyl)theophylline

8. 7-theophyllineacetic Acid

9. 7-theophyllinylacetic Acid

10. 1,3-dimethylxanthine-7-acetic Acid

11. Nsc 52996

12. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid

13. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic Acid

14. Purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

15. Caffeine Carboxylic Acid

16. 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1h-purin-7(6h)-yl)acetic Acid

17. Mfcd00022832

18. Nsc-52996

19. Doxophylline Metabolite M2

20. M494ue2yep

21. 7h-purine-7-acetic Acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

22. Chembl70246

23. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic Acid

24. 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-7-yl)acetic Acid

25. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid

26. 7-theophyllinessigsaeure

27. 7-theophyllinylessigsaeure

28. Einecs 211-490-2

29. Unii-m494ue2yep

30. Brn 0279221

31. Acide Theophylline-ethanoique-7 [french]

32. Acide Theophylline-ethanoique-7

33. Acetyloxytheophylline

34. Aminodal (salt/mix)

35. Theophylline-acetic Acid

36. Acefylline [mi]

37. Acepifylline (salt/mix)

38. Theophylline 7-acetic Acid

39. Ec 211-490-2

40. 2-(p-chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate

41. Acefylline [who-dd]

42. Dsstox_cid_31585

43. Dsstox_rid_97469

44. Dsstox_gsid_57796

45. Oprea1_398884

46. 5-26-14-00088 (beilstein Handbook Reference)

47. Mls001032052

48. Schembl308514

49. Lczc2430

50. Dtxsid6057796

51. Chebi:94615

52. Zinc57633

53. Hms3714e15

54. Hms3885c16

55. Acefylline Sodium Salt (salt/mix)

56. Hy-b1505

57. Nsc52996

58. Tox21_113765

59. Bbl027883

60. Bdbm50113248

61. Stk801809

62. 7h-purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

63. Akos000120359

64. Caffeine Carboxylic Acid [inci]

65. Ccg-106578

66. Cs-7963

67. Db13573

68. Ncgc00253638-01

69. Cas-652-37-9

70. Smr000718632

71. Ts-00694

72. Db-054784

73. Ft-0632754

74. S3988

75. T2941

76. Theophylline-7-acetic Acid, >=99.0% (t)

77. A16822

78. D82360

79. A835035

80. Af-684/00246037

81. Sr-01000898401

82. 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic Acid

83. Q-201818

84. Q4673059

85. Sr-01000898401-2

86. F0849-4607

87. Z112207552

88. Acefylline;theophyllineacetic Acid; Theophylline-7-acetic Acid

89. Theophilline-7-acetic Acid (1,3-dimethylxantine-7-acetic Acid)

90. 7h-purine-7-acetic Acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

91. Purine-7-acetic Acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

92. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic Acid #

93. (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic Acid

94. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic A

95. 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)aceticacid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀N₄O₄
Molecular Weight	238.20 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	238.07020481 g/mol
Monoisotopic Mass	238.07020481 g/mol
Topological Polar Surface Area	95.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	385
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