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    Chemistry

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    Also known as: 30958-52-2, Mls000737994, 5436-38-4, 8-morpholino-caffeine, 1,3,7-trimethyl-8-morpholino-1h-purine-2,6(3h,7h)-dione, Smr000104554
    Molecular Formula
    C12H17N5O3
    Molecular Weight
    279.30  g/mol
    InChI Key
    LZQBJEYAJKIENE-UHFFFAOYSA-N
    Guarana
    1 2D Structure

    Guarana

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dione
    2.1.2 InChI
    InChI=1S/C12H17N5O3/c1-14-8-9(15(2)12(19)16(3)10(8)18)13-11(14)17-4-6-20-7-5-17/h4-7H2,1-3H3
    2.1.3 InChI Key
    LZQBJEYAJKIENE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 30958-52-2

    2. Mls000737994

    3. 5436-38-4

    4. 8-morpholino-caffeine

    5. 1,3,7-trimethyl-8-morpholino-1h-purine-2,6(3h,7h)-dione

    6. Smr000104554

    7. Nsc21709

    8. 8-morpholinocaffeine

    9. Guarana Seed P.e.

    10. Cambridge Id 5849104

    11. Oprea1_085265

    12. Oprea1_306848

    13. Mls000108600

    14. F1070-0203

    15. Chembl1446123

    16. Dtxsid20184937

    17. Hms2167j16

    18. Hms3316b01

    19. Zinc110365

    20. 1,3,7-trimethyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione

    21. Nsc-21709

    22. Stk089110

    23. Akos000677931

    24. Vu0229545-4

    25. Ab00099201-01

    26. Sr-01000469703

    27. Sr-01000469703-1

    28. 1,3,7-trimethyl-8-morpholino-3,7-dihydro-1 H -purine-2,6-dione

    29. 1,3,7-trimethyl-8-(morpholin-4-yl)-3,7-dihydro-1h-purine-2,6-dione

    30. 1,3,7-trimethyl-8-morpholin-4-yl-3,7-dihydro-1h-purine-2,6-dione

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 279.30 g/mol
    Molecular Formula C12H17N5O3
    XLogP3-0.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass279.13313942 g/mol
    Monoisotopic Mass279.13313942 g/mol
    Topological Polar Surface Area70.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity425
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API SUPPLIERS

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    API Reference Price

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    [{"dataSource":"API Export","activeIngredients":"","year":"2023","qtr":"Q2","strtotime":1683657000,"product":"GUARANA SEED EXTRACT 10 CAS NO 84929 28 2","address":"8TH FLOOR A\/84 OCEAN GOLD, TWIN TOWERS LANE PRABHADEVI","city":"MUMBAI","supplier":"NILE CHEMICALS","supplierCountry":"INDIA","foreign_port":"HAMBURG","customer":"TO","customerCountry":"GERMANY","quantity":"25.00","actualQuantity":"25","unit":"KGS","unitRateFc":"18.5","totalValueFC":"449.7","currency":"USD","unitRateINR":1480,"date":"10-May-2023","totalValueINR":"37000","totalValueInUsd":"449.7","indian_port":"JNPT","hs_no":"29389090","bill_no":"0","productDescription":"API","marketType":"REGULATED MARKET","country":"GERMANY","selfForZScoreResived":"Pharma Grade","supplierPort":"JNPT","supplierAddress":"8TH FLOOR A\/84 OCEAN GOLD, TWIN TOWERS LANE PRABHADEVI, MUMBAI","customerAddress":""}]
    10-May-2023
    10-May-2023
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