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Chemistry

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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
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 Weight 238.20 g/mol
Molecular Formula C9H10N4O4
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass238.07020481 g/mol
Monoisotopic Mass238.07020481 g/mol
Topological Polar Surface Area95.7 Ų
Heavy Atom Count17
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API Reference Price

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06-Jan-2021
18-Oct-2024
KGS
overview