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CAS 611-53-0

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Also known as: 611-53-0, Ibacitabine, 2'-deoxy-5-iodocytidine, 4-amino-1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1h)-one, Ibacitabine [inn], Cytidine, 2'-deoxy-5-iodo-

Molecular Formula

C₉H₁₂IN₃O₄

Molecular Weight

353.11 g/mol

InChI Key

WEVJJMPVVFNAHZ-RRKCRQDMSA-N

FDA UNII

3EK8532DZV

Ibacitabine is an iodinated analog of deoxycytidine used topically in the treatment of herpes labialis.

1 2D Structure

CAS 611-53-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

2.1.2 InChI

InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

2.1.3 InChI Key

WEVJJMPVVFNAHZ-RRKCRQDMSA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=C(C(=NC2=O)N)I)CO)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O

2.2 Other Identifiers

2.2.1 UNII

3EK8532DZV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2'-deoxy-5-iodocytidine

2. 5-iodo-2'-deoxycytidine, 125i-labeled

3. 5-iododeoxycytidine

4. Ibacitabine

5. Iododeoxycytidine

2.3.2 Depositor-Supplied Synonyms

1. 611-53-0

2. Ibacitabine

3. 2'-deoxy-5-iodocytidine

4. 4-amino-1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1h)-one

5. Ibacitabine [inn]

6. Cytidine, 2'-deoxy-5-iodo-

7. Ai3-62629

8. Idc

9. 3ek8532dzv

10. Ibacitabine (inn)

11. Nsc-527083

12. Ibacitabinum [latin]

13. Ibacitabina [spanish]

14. Ibacitabina

15. Ibacitabinum

16. Mfcd00038063

17. Ccris 2826

18. Einecs 210-269-8

19. Nsc 527083

20. Unii-3ek8532dzv

21. Ibacitabin

22. 5-iodo-2\'-deoxycytidine

23. Ibacitabine [mart.]

24. Ibacitabine [who-dd]

25. Schembl225402

26. Chembl158653

27. 5-iodo-2'deoxycytidine

28. Chembl2104340

29. Amy8816

30. Dtxsid50209985

31. Chebi:135996

32. Bdbm50028585

33. Hg1100

34. Zinc17174212

35. Akos015853900

36. Akos015917916

37. Cs-w011854

38. Db13776

39. Hy-w011138

40. 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one

41. Ds-14588

42. Db-008195

43. D07200

44. 611i530

45. A833066

46. Sr-01000945259

47. J-700095

48. Q5983577

49. Sr-01000945259-1

50. 5-iodo-2 Inverted Exclamation Marka-deoxycytidineai3-62629

51. 4-amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-iodo-1h-pyrimidin-2-one

52. 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one; 5-idc;4-amino-1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1h)-one

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂IN₃O₄
Molecular Weight	353.11 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	352.98725 g/mol
Monoisotopic Mass	352.98725 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

4.2 ATC Code

D - Dermatologicals

D06 - Antibiotics and chemotherapeutics for dermatological use

D06B - Chemotherapeutics for topical use

D06BB - Antivirals

D06BB08 - Ibacitabine

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