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    Chemistry

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    Also known as: 68683-58-9, Dtxsid80880100, 1h,10h-pyrrolo(1,2-c)purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3as-(3aalpha,4alpha,10ar*))-
    Molecular Formula
    C9H16N6O4
    Molecular Weight
    272.26  g/mol
    InChI Key
    KUMXVBFFVVLQFX-PJPYAQQDSA-N
    CAS 68683-58-9
    1 2D Structure

    CAS 68683-58-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aS,4R,10aS)-2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
    2.1.2 InChI
    InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1
    2.1.3 InChI Key
    KUMXVBFFVVLQFX-PJPYAQQDSA-N
    2.1.4 Canonical SMILES
    C1CN2C(=N)N(C(C3C2(C1(O)O)NC(=N3)N)CO)O
    2.1.5 Isomeric SMILES
    C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Decarbamoylneosaxitoxin

    2.2.2 Depositor-Supplied Synonyms

    1. 68683-58-9

    2. Dtxsid80880100

    3. 1h,10h-pyrrolo(1,2-c)purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3as-(3aalpha,4alpha,10ar*))-

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 272.26 g/mol
    Molecular Formula C9H16N6O4
    XLogP3-3.8
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass272.12330301 g/mol
    Monoisotopic Mass272.12330301 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity468
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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