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    Trusted Global CDMO Partner Delivering End-to-End Pharma Manufacturing & Development Solutions.

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    Evonik Health Care is the innovation hub for leading life science companies

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    Aarti Pharmalabs is a partner of choice for pharmaceutical companies for APIs & Intermediates. Largest Indian producer of Caffeine.

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    Axplora is your partner of choice for complex APIs.

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    Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

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    pharmacompass-2-2026-02-09

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    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C9H12N6OS2
    Molecular Weight
    284.4  g/mol
    InChI Key
    KQTZFQRRZLKZMK-UHFFFAOYSA-N
    BLERKJHFMZLRPH-UHFFFAOYSA-J
    1 2D Structure

    BLERKJHFMZLRPH-UHFFFAOYSA-J

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[6,8-bis(methylsulfanyl)pyrimido[5,4-d]triazin-4-yl]amino]ethanol
    2.1.2 InChI
    InChI=1S/C9H12N6OS2/c1-17-8-6-5(11-9(12-8)18-2)7(10-3-4-16)14-15-13-6/h16H,3-4H2,1-2H3,(H,10,13,14)
    2.1.3 InChI Key
    KQTZFQRRZLKZMK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CSC1=NC(=NC2=C1N=NN=C2NCCO)SC
    2.1.5 Isomeric SMILES
    CSC1=NC(=NC2=C1N=NN=C2NCCO)SC
    2.2 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 284.4 g/mol
    Molecular Formula C9H12N6OS2
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass284.05140137 g/mol
    Monoisotopic Mass284.05140137 g/mol
    Topological Polar Surface Area147 A^2
    Heavy Atom Count18
    Formal Charge0
    Complexity261
    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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