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    HTBA Hydroxocobalamin Hydrochloride

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    Bora Pharmaceuticals- Making success more certain.

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    Polfa Tarchomin is a leading Polish pharmaceutical company with 200 year tradition in manufacture and sale of pharmaceutical products.

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    Deccan Hydroxocobalamin Hydrochloride

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    Axplora- The partner of choice for complex APIs.

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    Fareva is a one-stop-shop for API/HPAPI, OSD & Sterile products, is USFDA, EMA and PMDA-inspected and has multiple NDA & ANDA filings.

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    Chemistry

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    Also known as: Hydroxocobalamin hydrochloride, 58288-50-9
    Molecular Formula
    C62H91ClCoN13O15P
    Molecular Weight
    1383.8  g/mol
    InChI Key
    BBQILPBAMXKFOB-BXSGNKEGSA-L
    Hydroxocobalamin Hydrochloride
    1 2D Structure

    Hydroxocobalamin Hydrochloride

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate;hydrochloride
    2.1.2 InChI
    InChI=1S/C62H90N13O14P.ClH.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H;;1H2/q;;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1
    2.1.3 InChI Key
    BBQILPBAMXKFOB-BXSGNKEGSA-L
    2.1.4 Canonical SMILES
    CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[Co+2]
    2.1.5 Isomeric SMILES
    CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[Co+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Hydroxocobalamin Hydrochloride

    2. 58288-50-9

    2.3 Create Date
    2010-07-28
    3 Chemical and Physical Properties
    Molecular Weight 1383.8 g/mol
    Molecular Formula C62H91ClCoN13O15P
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count26
    Exact Mass1382.551567 g/mol
    Monoisotopic Mass1382.551567 g/mol
    Topological Polar Surface Area453 Ų
    Heavy Atom Count93
    Formal Charge0
    Complexity3150
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

    API Reference Price

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    16-Feb-2021
    29-Jul-2024
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