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    BUILDING BLOCK

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    Also known as: 1421271-01-3, Starbld0026941, Cs-0147468, Sodium =(6s)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
    Molecular Formula
    C8H7N2NaO3
    Molecular Weight
    202.14  g/mol
    InChI Key
    LRRYFHNJQIJOSH-JEDNCBNOSA-M
    CAS 1421271-01-3
    1 2D Structure

    CAS 1421271-01-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
    2.1.2 InChI
    InChI=1S/C8H8N2O3.Na/c11-7-3-4-9-6-2-1-5(8(12)13)10(6)7;/h3-5H,1-2H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1
    2.1.3 InChI Key
    LRRYFHNJQIJOSH-JEDNCBNOSA-M
    2.1.4 Canonical SMILES
    C1CC2=NC=CC(=O)N2C1C(=O)[O-].[Na+]
    2.1.5 Isomeric SMILES
    C1CC2=NC=CC(=O)N2[C@@H]1C(=O)[O-].[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1421271-01-3

    2. Starbld0026941

    3. Cs-0147468

    4. Sodium =(6s)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

    2.3 Create Date
    2016-11-21
    3 Chemical and Physical Properties
    Molecular Weight 202.14 g/mol
    Molecular Formula C8H7N2NaO3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area72.8
    Heavy Atom Count14
    Formal Charge0
    Complexity338
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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