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    Tetracycline Phosphate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1336-20-5, (4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid, Tetracycline hexametaphosphate, Schembl193879, Tetrazycline phosphate complex, Chembl1201071
    Molecular Formula
    C22H27N2O12P
    Molecular Weight
    542.4  g/mol
    InChI Key
    PHXCSXYIPNHJHP-FMZCEJRJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
    2.1.2 InChI
    InChI=1S/C22H24N2O8.H3O4P/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-5(2,3)4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/t9-,10-,15-,21+,22-;/m0./s1
    2.1.3 InChI Key
    PHXCSXYIPNHJHP-FMZCEJRJSA-N
    2.1.4 Canonical SMILES
    CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.OP(=O)(O)O
    2.1.5 Isomeric SMILES
    C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.OP(=O)(O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1336-20-5

    2. (4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric Acid

    3. Tetracycline Hexametaphosphate

    4. Schembl193879

    5. Tetrazycline Phosphate Complex

    6. Chembl1201071

    2.3 Create Date
    2011-12-27
    3 Chemical and Physical Properties
    Molecular Weight 542.4 g/mol
    Molecular Formula C22H27N2O12P
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count2
    Exact Mass542.13016130 g/mol
    Monoisotopic Mass542.13016130 g/mol
    Topological Polar Surface Area259 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2