CAS 2096-10-8

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Also known as: 2096-10-8, 2-amine adenosine, Adenosine, 2-amino-, 2-amino adenosine, 2,6-diaminonebularine, 2,6-diaminopurinosine

Molecular Formula

C₁₀H₁₄N₆O₄

Molecular Weight

282.26 g/mol

InChI Key

ZDTFMPXQUSBYRL-UUOKFMHZSA-N

FDA UNII

CCF94TM2UR

1 2D Structure

CAS 2096-10-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2.1.2 InChI

InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1

2.1.3 InChI Key

ZDTFMPXQUSBYRL-UUOKFMHZSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)N)N

2.1.5 Isomeric SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)N

2.2 Other Identifiers

2.2.1 UNII

CCF94TM2UR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,6-diaminopurine Ribonucleoside

2. 2,6-diaminopurine Riboside

2.3.2 Depositor-Supplied Synonyms

1. 2096-10-8

2. 2-amine Adenosine

3. Adenosine, 2-amino-

4. 2-amino Adenosine

5. 2,6-diaminonebularine

6. 2,6-diaminopurinosine

7. Chebi:1014

8. 2,6-diaminopurine Riboside

9. Ccf94tm2ur

10. Chembl255442

11. (2r,3r,4s,5r)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

12. 2,6-diamino-9-(beta-d-ribofuranosyl)purine

13. 2,6-diaminopurine Ribonucleoside

14. Mfcd00053556

15. Nsc-7363

16. 9h-purine, 2,6-diamino-9-.beta.-d-ribofuranosyl-

17. Unii-ccf94tm2ur

18. Schembl114917

19. 9-beta-ribosyl-2,6-diaminopurine

20. Dtxsid001346570

21. Nsc 7363

22. Zinc4095498

23. Bdbm50472936

24. Akos015854657

25. Akos015896895

26. Ac-8213

27. Cs-w012264

28. (2r,3r,4s,5r)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

29. As-12174

30. Ai3-51951

31. Db-005183

32. 2,6-diamino-(9-beta-d-ribofuranosyl)purine

33. 2,6-diamino-9-(beta-d-ribofuranosyl) Purine

34. 2,5-methano-2h-indeno[1,2-b]oxirene(9ci)

35. C00939

36. 9h-purine-2,6-diamine, 9-..-d-ribofuranosyl-

37. 9h-purine, 2,6-diamino-9-beta-d-ribofuranosyl-

38. 9h-purine-2,6-diamine, 9-beta-d-ribofuranosyl-

39. 2,6-diamino-9-.beta.-d-ribofuranosylpurine

40. Q27105391

41. (2r,3r,4s,5r)-2-(2,6-diamino-9h-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₆O₄
Molecular Weight	282.26 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	282.10765295 g/mol
Monoisotopic Mass	282.10765295 g/mol
Topological Polar Surface Area	166 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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