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    Chemistry

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    Also known as: 9zgh2d23qf, Tapentadol dihydrogen phosphate, Unii-9zgh2d23qf, Phenol, 3-((1r,2r)-3-(dimethylamino)-1-ethyl-2-methylpropyl)-, phosphate (1:?), 1356394-30-3, Schembl19472013
    Molecular Formula
    C14H26NO5P
    Molecular Weight
    319.33  g/mol
    InChI Key
    RXZPQFCLVLHDKN-YECZQDJWSA-N
    FDA UNII
    9ZGH2D23QF
    Tapentadol Phosphate
    1 2D Structure

    Tapentadol Phosphate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;phosphoric acid
    2.1.2 InChI
    InChI=1S/C14H23NO.H3O4P/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;1-5(2,3)4/h6-9,11,14,16H,5,10H2,1-4H3;(H3,1,2,3,4)/t11-,14+;/m0./s1
    2.1.3 InChI Key
    RXZPQFCLVLHDKN-YECZQDJWSA-N
    2.1.4 Canonical SMILES
    CCC(C1=CC(=CC=C1)O)C(C)CN(C)C.OP(=O)(O)O
    2.1.5 Isomeric SMILES
    CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CN(C)C.OP(=O)(O)O
    2.2 Other Identifiers
    2.2.1 UNII
    9ZGH2D23QF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 9zgh2d23qf

    2. Tapentadol Dihydrogen Phosphate

    3. Unii-9zgh2d23qf

    4. Phenol, 3-((1r,2r)-3-(dimethylamino)-1-ethyl-2-methylpropyl)-, Phosphate (1:?)

    5. 1356394-30-3

    6. Schembl19472013

    2.4 Create Date
    2018-01-29
    3 Chemical and Physical Properties
    Molecular Weight 319.33 g/mol
    Molecular Formula C14H26NO5P
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count21
    Formal Charge0
    Complexity243
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    API Reference Price

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    01-Apr-2022
    11-Jul-2024
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