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    BUILDING BLOCK

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    Also known as: 804563-04-0, (2s)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2h-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic acid;chloride, 5,10-methenyltetrahydrofolate chloride
    Molecular Formula
    C20H22ClN7O6
    Molecular Weight
    491.9  g/mol
    InChI Key
    NDMWNIVQVBEIJX-ZEDZUCNESA-N
    CAS 804563-04-0
    1 2D Structure

    CAS 804563-04-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic acid;chloride
    2.1.2 InChI
    InChI=1S/C20H21N7O6.ClH/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33);1H/t12?,13-;/m0./s1
    2.1.3 InChI Key
    NDMWNIVQVBEIJX-ZEDZUCNESA-N
    2.1.4 Canonical SMILES
    C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O.[Cl-]
    2.1.5 Isomeric SMILES
    C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 804563-04-0

    2. (2s)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2h-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic Acid;chloride

    3. 5,10-methenyltetrahydrofolate Chloride

    2.3 Create Date
    2019-01-25
    3 Chemical and Physical Properties
    Molecular Weight 491.9 g/mol
    Molecular Formula C20H22ClN7O6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass491.1320091 g/mol
    Monoisotopic Mass491.1320091 g/mol
    Topological Polar Surface Area190 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity966
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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