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    Chemistry

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    Also known as:
    Molecular Formula
    C9H17Cl2N5O3
    Molecular Weight
    314.17  g/mol
    InChI Key
    RKSUYBCOVNCALL-NTVURLEBSA-N
    Sapropterin Hydrochloride
    1 2D Structure

    Sapropterin Hydrochloride

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride
    2.1.2 InChI
    InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1
    2.1.3 InChI Key
    RKSUYBCOVNCALL-NTVURLEBSA-N
    2.1.4 Canonical SMILES
    CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl
    2.1.5 Isomeric SMILES
    C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl
    2.2 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 314.17 g/mol
    Molecular Formula C9H17Cl2N5O3
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass313.0708448 g/mol
    Monoisotopic Mass313.0708448 g/mol
    Topological Polar Surface Area132 A^2
    Heavy Atom Count19
    Formal Charge0
    Complexity405
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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    05-Apr-2021
    28-Oct-2024
    KGS
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