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    Fosmetpantotenate

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1858268-66-2, Re-024, Fosmetpantotenate (usan), Fosmetpantotenate [usan], Methyl 3-((2r)-2-hydroxy-4-(((((s)-1-methoxy-1-oxopropan-2-yl)amino)(phenoxy)phosphoryl)oxy)-3,3-dimethylbutanamido)propanoate, Unii-va101m0k2f
    Molecular Formula
    C20H31N2O9P
    Molecular Weight
    474.4  g/mol
    InChI Key
    HUWUHKIPYXWUPN-YVRVQSMLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2S)-2-[[[(3R)-3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1
    2.1.3 InChI Key
    HUWUHKIPYXWUPN-YVRVQSMLSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)OC)NP(=O)(OCC(C)(C)C(C(=O)NCCC(=O)OC)O)OC1=CC=CC=C1
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)OC)NP(=O)(OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O)OC1=CC=CC=C1
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Methyl N-(((3r)-3-hydroxy-4-((3-methoxy-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutoxy)(phenoxy)phosphoryl)-l-alaninate

    2. Re-024

    2.2.2 Depositor-Supplied Synonyms

    1. 1858268-66-2

    2. Re-024

    3. Fosmetpantotenate (usan)

    4. Fosmetpantotenate [usan]

    5. Methyl 3-((2r)-2-hydroxy-4-(((((s)-1-methoxy-1-oxopropan-2-yl)amino)(phenoxy)phosphoryl)oxy)-3,3-dimethylbutanamido)propanoate

    6. Unii-va101m0k2f

    7. Va101m0k2f

    8. Chembl3989938

    9. Schembl15346116

    10. Hy-109033

    11. Cs-0030654

    12. D10934

    13. 5-oxa-3,10-diaza-4-phosphatridecanedioic Acid, 8-hydroxy-2,7,7-trimethyl-9-oxo-4-phenoxy-, 1,13-dimethyl Ester, 4-oxide, (2s,8r)-

    14. Dimethyl 8-hydroxy-2,7,7-trimethyl-4,9-dioxo-4-phenoxy-5-oxa-3,10-diaza-4-lambda5-phosphatridecanedioate, Mixture Of (2s,4r,8r) And (2s,4s,8r) Epimers

    15. Methyl (2s)-2-[[[(3r)-3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-phenoxyphosphoryl]amino]propanoate

    16. Methyl 3-((2r)-2-hydroxy-4-(((((s)-1-methoxy-1-oxopropan-2-yl)amino)(phenoxy) Phosphoryl)oxy)-3,3-dimethylbutanamido)propanoate

    2.3 Create Date
    2013-11-18
    3 Chemical and Physical Properties
    Molecular Weight 474.4 g/mol
    Molecular Formula C20H31N2O9P
    XLogP31.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count15
    Exact Mass474.17671757 g/mol
    Monoisotopic Mass474.17671757 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity680
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of Pantothenate Kinase Associated Neurodegeneration

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