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    Habekacin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Habekacin, 104931-87-5, Arbekacin sulphate, Arbekacin sulfate [jan], D-streptamine, o-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (s)-, sulfate (salt), Chebi:31233
    Molecular Formula
    C22H46N6O14S
    Molecular Weight
    650.7  g/mol
    InChI Key
    UTUVRPOLEMRKQC-XDJMXTNXSA-N
    FDA UNII
    G7395HZ992
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid
    2.1.2 InChI
    InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1
    2.1.3 InChI Key
    UTUVRPOLEMRKQC-XDJMXTNXSA-N
    2.1.4 Canonical SMILES
    C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N.OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    G7395HZ992
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-n-((s)-4-amino-2-hydroxybutyryl)dibekacin

    2. 4-amino-2-hydroxybutylyldibekacin

    3. Arbekacin

    4. Habekacin

    5. Me1100

    2.3.2 Depositor-Supplied Synonyms

    1. Habekacin

    2. 104931-87-5

    3. Arbekacin Sulphate

    4. Arbekacin Sulfate [jan]

    5. D-streptamine, O-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (s)-, Sulfate (salt)

    6. Chebi:31233

    7. G7395hz992

    8. Npc-14

    9. (2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[(2r,3r,6s)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2s,3r,4s,5s,6r)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric Acid

    10. Habekacin (tn)

    11. (2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-2-(3-amino-3-deoxy-alpha-d-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide Sulfate

    12. Ncgc00167530-01

    13. Habekacinxsulfate

    14. Habekacin Sulfate

    15. Unii-g7395hz992

    16. Habekacin Xsulfate

    17. Arbekacin Sulfate (jp17)

    18. Dsstox_cid_26694

    19. Dsstox_rid_81828

    20. Dsstox_gsid_46694

    21. Schembl445497

    22. Arbekacin Sulfate [mi]

    23. Chembl3184482

    24. Dtxsid0046694

    25. Arbekacin Sulfate [mart.]

    26. Arbekacin Sulfate [who-dd]

    27. Tox21_112527

    28. 1665-rb

    29. Cas-104931-87-5

    30. A-8298

    31. D01523

    32. Arbekacin Sulfate, Antibiotic For Culture Media Use Only

    33. D-streptamine, O-3-amino-3-deoxy-.alpha.-d-glucopyranosyl-(1->6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-.alpha.-d-erythro-hexopyranosyl-(1->4))-n1-((2s)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, Sulfate

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 650.7 g/mol
    Molecular Formula C22H46N6O14S
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count10
    Exact Mass650.27927134 g/mol
    Monoisotopic Mass650.27927134 g/mol
    Topological Polar Surface Area380 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity839
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)