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    CAS 611-53-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 353.11 g/mol
    Molecular Formula C9H12IN3O4
    XLogP3-0.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass352.98725 g/mol
    Monoisotopic Mass352.98725 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity398
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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