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    Chemistry

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    Also known as: 145783-13-7, 4-hydroxy-5-nitro-2-propylsulfanyl-1h-pyrimidin-6-one, 4(1h)-pyrimidinone, 6-hydroxy-5-nitro-2-(propylthio)-, Schembl1254621, Schembl8682912, Dtxsid10617047
    Molecular Formula
    C7H9N3O4S
    Molecular Weight
    231.23  g/mol
    InChI Key
    PHMVMACIFWKESN-UHFFFAOYSA-N
    CAS 145783-13-7
    1 2D Structure

    CAS 145783-13-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-hydroxy-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one
    2.1.2 InChI
    InChI=1S/C7H9N3O4S/c1-2-3-15-7-8-5(11)4(10(13)14)6(12)9-7/h2-3H2,1H3,(H2,8,9,11,12)
    2.1.3 InChI Key
    PHMVMACIFWKESN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 145783-13-7

    2. 4-hydroxy-5-nitro-2-propylsulfanyl-1h-pyrimidin-6-one

    3. 4(1h)-pyrimidinone, 6-hydroxy-5-nitro-2-(propylthio)-

    4. Schembl1254621

    5. Schembl8682912

    6. Dtxsid10617047

    7. Bcp17015

    8. Cs-m1812

    9. Vfa78313

    10. Mfcd26385870

    11. Akos016844821

    12. Ds-4697

    13. Sb55502

    14. 5-nitro-2-propylthiopyrimidine-4,6-diol

    15. 5-nitro-2-(propylthio)pyrimdine-4,6-diol

    16. 4,6-dihydroxy-5-nitro-2-(propylthio)pyrimidine

    17. A851056

    18. 6-hydroxy-5-nitro-2-(propylsulfanyl)pyrimidin-4(3h)-one

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 231.23 g/mol
    Molecular Formula C7H9N3O4S
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area133
    Heavy Atom Count15
    Formal Charge0
    Complexity358
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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