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    Chemistry

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    Also known as: 869884-00-4, (2s,3s)-2,3-dihydroxybutanedioic acid;(1s)-1-phenyl-1,2,3,4-tetrahydroisoquinoline, Dtxsid30470212, Akos025402094, Ac-4738, Cs-0008354
    Molecular Formula
    C19H21NO6
    Molecular Weight
    359.4  g/mol
    InChI Key
    SZEOPQAHUUEDMC-XQIJAYBJSA-N
    CAS 869884-00-4
    1 2D Structure

    CAS 869884-00-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S)-2,3-dihydroxybutanedioic acid;(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
    2.1.2 InChI
    InChI=1S/C15H15N.C4H6O6/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;5-1(3(7)8)2(6)4(9)10/h1-9,15-16H,10-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m00/s1
    2.1.3 InChI Key
    SZEOPQAHUUEDMC-XQIJAYBJSA-N
    2.1.4 Canonical SMILES
    C1CNC(C2=CC=CC=C21)C3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    C1CN[C@H](C2=CC=CC=C21)C3=CC=CC=C3.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 869884-00-4

    2. (2s,3s)-2,3-dihydroxybutanedioic Acid;(1s)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

    3. Dtxsid30470212

    4. Akos025402094

    5. Ac-4738

    6. Cs-0008354

    7. 884t004

    8. A841903

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 359.4 g/mol
    Molecular Formula C19H21NO6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass359.13688739 g/mol
    Monoisotopic Mass359.13688739 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity353
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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