2(1H)-Pyrimidinone, 1-(2-chloro-2-deoxy-beta-L-ribofuranosyl)-3,4-dihydro-4-imino-5-iodo-

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  • Identifiers

    CAS number
    80791-94-2

    Molecular formula
    C9H11ClIN3O4

    SMILES
    C1=C(C(=NC(=O)N1[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)Cl)N)I

  • Odor profile

    Fragrance
    Odorless 86.47%
    Bitter 19.42%
    Savory 19.09%
    Cooling 14.87%
    Milky 14.75%
    Cooked 13.73%
    Burnt 13.68%
    Sweet 13.18%
    Meaty 12.97%
    Popcorn 12.29%

     

    Flavor
    Bitter 81.35%
    Odorless 43.65%
    Bland 25.89%
    Sweet-like 24.09%
    Mild 20.36%
    Cedarleaf 19.21%
    Nitrile 19.16%
    Bouillon 18.6%
    Bread crust 18.56%
    Scallion 18.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    5.07 (weak acid)

    Molecular weight
    387.56 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1327°C

    Flash point

    • 259.3 ˚C est.

  • Synonyms

    • NSC 382454
    • 2(1H)-Pyrimidinone, 1-(2-chloro-2-deoxy-beta-L-ribofuranosyl)-3,4-dihydro-4-imino-5-iodo-
    • 80791-94-2
    • DS-003217
    • 2(1H)-Pyrimidinone, 1-(2-chloro-2-deoxy-.beta.-L-ribofuranosyl)-3,4-dihydro-4-imino-5-iodo-

  • Applications

    Chemical name: 2(1H)-Pyrimidinone, 1-(2-chloro-2-deoxy-beta-L-ribofuranosyl)-3,4-dihydro-4-imino-5-iodo-; CAS number: 80791-94-2. In pharmaceuticals and chemical research, this compound is typically used as a nucleoside analogue building block for the synthesis of modified nucleosides intended for antiviral and anticancer drug development in discovery and optimization stages. It also serves as a research tool in medicinal chemistry and enzymology to probe nucleoside metabolism and polymerase interactions, and may be employed as a tracer or analytical reference in analytical and biochemical studies. Given the iodine-containing moiety, it may be considered for labeling/tracer applications in analytical and life-science contexts. Practical use is subject to local regulations and formulation constraints, and the compound is generally employed as an intermediate or starting material in nucleoside-analogue libraries in academic and industrial R&D settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.52
    methanol 13.57
    isopropanol 2.41
    water 2.73
    ethyl acetate 1.54
    n-propanol 3.57
    acetone 5.89
    n-butanol 2.45
    acetonitrile 2.35
    DMF 139.35
    toluene 0.17
    isobutanol 1.73
    1,4-dioxane 2.17
    methyl acetate 2.54
    THF 11.78
    2-butanone 3.85
    n-pentanol 1.63
    sec-butanol 1.69
    n-hexane 0.02
    ethylene glycol 16.66
    NMP 122.42
    cyclohexane 0.05
    DMSO 59.43
    n-butyl acetate 2.58
    n-octanol 0.69
    chloroform 0.78
    n-propyl acetate 2.22
    acetic acid 22.11
    dichloromethane 0.73
    cyclohexanone 6.18
    propylene glycol 14.23
    isopropyl acetate 1.41
    DMAc 90.94
    2-ethoxyethanol 18.37
    isopentanol 1.81
    n-heptane 0.08
    ethyl formate 5.65
    1,2-dichloroethane 0.63
    n-hexanol 1.59
    2-methoxyethanol 46.26
    isobutyl acetate 1.13
    tetrachloromethane 0.19
    n-pentyl acetate 2.17
    transcutol 18.29
    n-heptanol 1.63
    ethylbenzene 0.1
    MIBK 1.96
    2-propoxyethanol 17.05
    tert-butanol 2.23
    MTBE 0.55
    2-butoxyethanol 11.59
    propionic acid 6.65
    o-xylene 0.2
    formic acid 76.91
    diethyl ether 0.58
    m-xylene 0.19
    p-xylene 0.18
    chlorobenzene 0.22
    dimethyl carbonate 6.49
    n-octane 0.03
    formamide 75.39
    cyclopentanone 15.28
    2-pentanone 3.34
    anisole 0.69
    cyclopentyl methyl ether 2.06
    gamma-butyrolactone 23.33
    1-methoxy-2-propanol 28.06
    pyridine 2.92
    3-pentanone 2.04
    furfural 27.17
    n-dodecane 0.02
    diethylene glycol 31.0
    diisopropyl ether 0.19
    tert-amyl alcohol 1.79
    acetylacetone 5.88
    n-hexadecane 0.03
    acetophenone 2.41
    methyl propionate 3.95
    isopentyl acetate 2.07
    trichloroethylene 1.89
    n-nonanol 0.73
    cyclohexanol 1.42
    benzyl alcohol 2.25
    2-ethylhexanol 0.84
    isooctanol 1.14
    dipropyl ether 1.09
    1,2-dichlorobenzene 0.31
    ethyl lactate 8.69
    propylene carbonate 12.2
    n-methylformamide 51.09
    2-pentanol 1.12
    n-pentane 0.03
    1-propoxy-2-propanol 10.44
    1-methoxy-2-propyl acetate 6.98
    2-(2-methoxypropoxy) propanol 10.24
    mesitylene 0.16
    ε-caprolactone 7.02
    p-cymene 0.31
    epichlorohydrin 8.45
    1,1,1-trichloroethane 0.41
    2-aminoethanol 17.79
    morpholine-4-carbaldehyde 56.5
    sulfolane 48.1
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.75
    n-hexyl acetate 1.41
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 11.36
    sec-butyl acetate 1.0
    tert-butyl acetate 1.97
    decalin 0.02
    glycerin 46.19
    diglyme 20.6
    acrylic acid 12.37
    isopropyl myristate 0.63
    n-butyric acid 7.0
    acetyl acetate 1.63
    di(2-ethylhexyl) phthalate 2.01
    ethyl propionate 1.87
    nitromethane 38.7
    1,2-diethoxyethane 1.85
    benzonitrile 1.68
    trioctyl phosphate 1.52
    1-bromopropane 0.27
    gamma-valerolactone 37.1
    n-decanol 0.54
    triethyl phosphate 2.24
    4-methyl-2-pentanol 0.74
    propionitrile 1.81
    vinylene carbonate 10.22
    1,1,2-trichlorotrifluoroethane 35.66
    DMS 2.34
    cumene 0.1
    2-octanol 0.75
    2-hexanone 2.18
    octyl acetate 1.02
    limonene 0.44
    1,2-dimethoxyethane 13.66
    ethyl orthosilicate 1.66
    tributyl phosphate 1.59
    diacetone alcohol 9.41
    N,N-dimethylaniline 1.02
    acrylonitrile 4.51
    aniline 1.0
    1,3-propanediol 16.73
    bromobenzene 0.13
    dibromomethane 0.38
    1,1,2,2-tetrachloroethane 1.65
    2-methyl-cyclohexyl acetate 2.07
    tetrabutyl urea 3.15
    diisobutyl methanol 0.6
    2-phenylethanol 2.46
    styrene 0.11
    dioctyl adipate 1.9
    dimethyl sulfate 19.09
    ethyl butyrate 2.61
    methyl lactate 21.28
    butyl lactate 6.85
    diethyl carbonate 2.02
    propanediol butyl ether 11.94
    triethyl orthoformate 2.51
    p-tert-butyltoluene 0.34
    methyl 4-tert-butylbenzoate 5.3
    morpholine 6.5
    tert-butylamine 0.62
    n-dodecanol 0.38
    dimethoxymethane 21.31
    ethylene carbonate 6.34
    cyrene 26.88
    2-ethoxyethyl acetate 3.86
    2-ethylhexyl acetate 1.39
    1,2,4-trichlorobenzene 0.59
    4-methylpyridine 2.25
    dibutyl ether 0.45
    2,6-dimethyl-4-heptanol 0.6
    DEF 9.98
    dimethyl isosorbide 17.91
    tetrachloroethylene 1.1
    eugenol 8.51
    triacetin 4.49
    span 80 7.14
    1,4-butanediol 7.65
    1,1-dichloroethane 0.39
    2-methyl-1-pentanol 1.05
    methyl formate 32.04
    2-methyl-1-butanol 1.61
    n-decane 0.04
    butyronitrile 1.7
    3,7-dimethyl-1-octanol 0.63
    1-chlorooctane 0.14
    1-chlorotetradecane 0.07
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 3.42
    tetrahydropyran 1.25
    tert-amyl methyl ether 0.7
    2,5,8-trioxanonane 15.33
    1-hexene 0.09
    2-isopropoxyethanol 7.44
    2,2,2-trifluoroethanol 21.06
    methyl butyrate 3.65

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction