CAS 35109-88-7

1 2D Structure

CAS 35109-88-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C10H12IN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

2.1.3 InChI Key

MGEBVSZZNFOIRB-UUOKFMHZSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 35109-88-7

2. 2-iodo Adenosine

3. Adenosine, 2-iodo-

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

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

6. 2-iodo-guanosine

7. Mfcd01320413

8. 2-iodoadenosine, 97%

9. Schembl259445

10. Chembl2113519

11. Dtxsid70188607

12. 2-i-a

13. Amy31027

14. Zinc5163085

15. Akos015853969

16. Akos015919384

17. Cs-w008552

18. Ac-13964

19. Ds-18553

20. I0759

21. F12897

22. 6-amino-2-iodo-9-(beta-d-ribofuranosyl)purine

23. (4s,2r,3r,5r)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxy-methyl)oxolane-3,4-diol

24. (4s,2r,3r,5r)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂IN₅O₄
Molecular Weight	393.14 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	392.99340 g/mol
Monoisotopic Mass	392.99340 g/mol
Topological Polar Surface Area	140 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	367
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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