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    Exaluren Sulfate

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Exaluren [inn], Elx-02, Tp732m43na, Nb-124, 1375073-93-0, Hy-114231b
    Molecular Formula
    C19H38N4O10
    Molecular Weight
    482.5  g/mol
    InChI Key
    KJBRSTPUILEBDR-DBMIJKFDSA-N
    FDA UNII
    TP732M43NA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
    2.1.2 InChI
    InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
    2.1.3 InChI Key
    KJBRSTPUILEBDR-DBMIJKFDSA-N
    2.1.4 Canonical SMILES
    CC(C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)C(C)O)O)O)N)N)N)O)O)O)N
    2.1.5 Isomeric SMILES
    C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O)N)N)N)O)O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    TP732M43NA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6'-(r)-methyl-5-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl)-paromamine Sulfate

    2. Elx-02

    2.3.2 Depositor-Supplied Synonyms

    1. Exaluren [inn]

    2. Elx-02

    3. Tp732m43na

    4. Nb-124

    5. 1375073-93-0

    6. Hy-114231b

    7. Cs-0095334

    8. Elx-02free

    9. Elx-02 Free

    10. Unii-tp732m43na

    11. Chembl2220350

    12. Gtpl10944

    13. Hy-114231

    14. Cs-0080240

    15. (2r,3s,4r,5r,6s)-5-amino-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2-[(2s,3r,4s,5r)-5-[(1s)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1r)-1-hydroxyethyl]oxane-3,4-diol

    16. 4-o-(2-amino-2,7-dideoxy-d-glycero-.alpha.-d-glucoheptopyranosyl)-5-o-(5-amino-5,6-dideoxy-.alpha.-l-talofuranosyl)-2-deoxy-d-streptamine

    17. D-streptamine, O-2-amino-2,7-dideoxy-d-glycero-.alpha.-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-.alpha.-l-talofuranosyl-(1->5))-2-deoxy-

    18. D-streptamine, O-2-amino-2,7-dideoxy-d-glycero-alpha-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl-(1->5))-2-deoxy-

    19. O-2-amino-2,7-dideoxy-d-glycero-alpha-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl-(1->5))-2-deoxy-d-streptamine

    2.4 Create Date
    2013-05-30
    3 Chemical and Physical Properties
    Molecular Weight 482.5 g/mol
    Molecular Formula C19H38N4O10
    XLogP3-5.5
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area262
    Heavy Atom Count33
    Formal Charge0
    Complexity652
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1