[(3aR,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

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Also known as: 362-75-4, ((3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol, 21138-44-3, [(3ar,4r,6r,6ar)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol, Chembl1321883, Mfcd00005756

Molecular Formula

C₁₃H₁₇N₅O₄

Molecular Weight

307.31 g/mol

InChI Key

LCCLUOXEZAHUNS-WOUKDFQISA-N

1 2D Structure

CAS 362-75-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

2.1.2 InChI

InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

2.1.3 InChI Key

LCCLUOXEZAHUNS-WOUKDFQISA-N

2.1.4 Canonical SMILES

CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)CO)C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CO)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2',3'-isopropylideneadenosine

2. 2',3'-o-isopropylidene Adenosine

2.2.2 Depositor-Supplied Synonyms

1. 362-75-4

2. ((3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol

3. 21138-44-3

4. [(3ar,4r,6r,6ar)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

5. Chembl1321883

6. Mfcd00005756

7. [(3ar,4r,6r)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

8. [(3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyl-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methanol

9. Nsc 29413

10. 2',3'-isopropylidene Adenosine

11. [(3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol

12. Maybridge4_003341

13. 2,3-isopropylideneadeosine

14. Mls002279959

15. Schembl308385

16. Hms2215m12

17. Amy23854

18. Zinc4261785

19. 2'-o,3'-o-isopropylideneadenosine

20. 2\',3\'-o-isopropylideneadenosine

21. Bdbm50228351

22. 2,3-o-(1-methylethylidene)adenosine

23. Akos015896812

24. Akos015995298

25. Cs-w008048

26. Ds-1175

27. 2',3'-o-isopropylideneadenosine, 98%

28. Ncgc00175949-01

29. [(1r,2r,4r,5r)-4-(6-aminopurin-9-yl)-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]oc T-2-yl]methan-1-ol

30. Smr001318096

31. 362o754

32. A823189

33. A879236

34. Brd-k42211680-001-01-3

35. ((3 Ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyltetrahydro Furo[3,4-d][1,3]dioxol-4-yl)methanol

36. ((3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol

37. [(3ar,4r,6r,6ar)-6-(6-amino-9h-purin-9-yl)-2,2-dimethyltetrahydrofuro-[3,4-d][1,3]dioxol-4-yl]methanol

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇N₅O₄
Molecular Weight	307.31 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	307.12805404 g/mol
Monoisotopic Mass	307.12805404 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	439
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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