CAS 19916-73-5

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Chemistry

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Also known as: 6-o-benzylguanine, 19916-73-5, O(6)-benzylguanine, 6-(benzyloxy)-7h-purin-2-amine, 2-amino-6-(benzyloxy)purine, 6-(benzyloxy)-9h-purin-2-amine

Molecular Formula

C₁₂H₁₁N₅O

Molecular Weight

241.25 g/mol

InChI Key

KRWMERLEINMZFT-UHFFFAOYSA-N

FDA UNII

01KC87F8FE

6-O-benzylguanine has been used in trials studying the treatment of HIV Infection, Adult Gliosarcoma, Adult Glioblastoma, Stage I Adult Hodgkin Lymphoma, and Stage II Adult Hodgkin Lymphoma, among others.

1 2D Structure

CAS 19916-73-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-phenylmethoxy-7H-purin-2-amine

2.1.2 InChI

InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

2.1.3 InChI Key

KRWMERLEINMZFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N

2.2 Other Identifiers

2.2.1 UNII

01KC87F8FE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-o-benzylguanine

2. O(6)-benzylguanine

3. O(6)-bgua

2.3.2 Depositor-Supplied Synonyms

1. 6-o-benzylguanine

2. 19916-73-5

3. O(6)-benzylguanine

4. 6-(benzyloxy)-7h-purin-2-amine

5. 2-amino-6-(benzyloxy)purine

6. 6-(benzyloxy)-9h-purin-2-amine

7. 2-amino-6-benzyloxypurine

8. 6-benzyloxyguanine

9. 2-amino-6-(phenylmethoxy)-9h-purine

10. Krx-0402

11. 1000874-21-4

12. 6-phenylmethoxy-7h-purin-2-amine

13. 1h-purin-2-amine, 6-(phenylmethoxy)-

14. 6-benzylguanine

15. Mfcd00269931

16. Nsc-637037

17. 9h-purin-2-amine, 6-(phenylmethoxy)-

18. 01kc87f8fe

19. Chembl407874

20. 6-(benzyloxy)-1h-purin-2-amine

21. Nsc637037

22. O(6)-bgua

23. 6-(benzyloxy)guanine

24. 6-(phenylmethoxy)-1h-purin-2-amine

25. O6-bg

26. Smr000326791

27. Purine, 2-amino-6-(benzyloxy)-

28. 916b735

29. Nsc 637037

30. Unii-01kc87f8fe

31. Ccris 9383

32. 6-benzyloxy-7h-purin-2-amine

33. O6 -benzylguanine

34. Purine, 8ci)

35. O6bg

36. Lopac-b-2292

37. O6-benzylguanine- Bio-x

38. 6-benzyloxy-2-amino-purine

39. Lopac0_000181

40. Schembl61740

41. Mls000859930

42. Mls001074887

43. Mls006010145

44. 6-benzyloxy-9h-purin-2-amine

45. Bdbm5491

46. 2-amino-6-benzyloxy-9h-purine

47. 0.4 Ch3oh

48. Dtxsid20173700

49. Glxc-25126

50. Hms2234p23

51. Hms3260f03

52. Hms3369a16

53. O6-benzylguanine [who-dd]

54. Bcp08777

55. O6-substituted Guanine Deriv. 31

56. Zinc5425464

57. 6-(benzyloxy)-7h-purin-2-ylamine

58. Tox21_500181

59. S3658

60. Akos015919415

61. Akos015963409

62. Ac-1076

63. Ccg-204276

64. Cs-w002585

65. Db11919

66. Hy-w002585

67. Ks-5281

68. Lp00181

69. Sb17232

70. Sdccgsbi-0050169.p002

71. Ncgc00015144-01

72. Ncgc00015144-02

73. Ncgc00015144-03

74. Ncgc00015144-04

75. Ncgc00015144-08

76. Ncgc00093660-01

77. Ncgc00093660-02

78. Ncgc00260866-01

79. Bb164163

80. Nci60_012280

81. Purine, 2-amino-6-(benzyloxy)- (, )

82. Sy008080

83. O6-benzylguanine, >=98% (tlc), Solid

84. Am20060538

85. Eu-0100181

86. Ft-0650712

87. B 2292

88. Sr-01000075709

89. Q7072275

90. Sr-01000075709-1

91. W-201741

92. Obg

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁N₅O
Molecular Weight	241.25 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	241.09635999 g/mol
Monoisotopic Mass	241.09635999 g/mol
Topological Polar Surface Area	89.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	271
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

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