5'-Adenylic acid, anhydride with acetic acid (1:1)

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  • Identifiers

    CAS number
    13015-87-7

    Molecular formula
    C12H16N5O8P

    SMILES
    CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 87.27%
    Savory 16.16%
    Clean 16.15%
    Bitter 15.7%
    Cooked 15.48%
    Milky 15.13%
    Cooling 14.47%
    Grape 12.36%
    Alcoholic 11.39%
    Nutty 11.31%

     

    Flavor
    Bitter 63.04%
    Odorless 55.56%
    Bland 34.12%
    Mild 28.98%
    Very mild 28.05%
    Sweet-like 23.91%
    Yeast 20.55%
    Bread crust 19.28%
    Nitrile 19.19%
    Cedarleaf 19.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.9

    pKa est.
    5.89 (weak acid)

    Molecular weight
    389.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2766°C

    Flash point

    • 381.98 ˚C est.

  • Synonyms

    • Acetyl adenylate
    • Acetyladenylate
    • 13015-87-7
    • DTXSID60156370
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] acetate
    • (acetyloxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
    • (((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) acetate
    • (acetyloxy)((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy))phosphinic acid
    • RefChem:912856
    • DTXCID6078861
    • 5'-Adenylic acid, anhydride with acetic acid (1:1)
    • Acetyl amp
    • 5'-Acetylphosphoadenosine
    • 5'-O-[acetoxy(hydroxy)phosphoryl]adenosine
    • 5'-Adenylic acid, monoanhydride with acetic acid
    • [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate
    • 6R9
    • SCHEMBL1332848
    • CHEBI:37666
    • C05993
    • 5'-O-[(Acetyloxy)(hydroxy)phosphoryl]adenosine
    • Q27104422
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] acetate
    • 13015-87-7

  • Applications

    5'-Adenylic acid, anhydride with acetic acid (1:1) (CAS 13015-87-7) is primarily used as an intermediate and acylation reagent in nucleotide synthesis and adenylic acid derivatives, notably for forming acetylated compounds or mixed anhydrides related to phosphate. In pharmaceutical and biochemical contexts, it is used as a reagent to prepare acetylated nucleotides, esters and phosphate-linked derivatives for chemical biology and drug development in laboratory settings. It can also serve as a building block for synthesizing nucleotide-containing compounds or nucleotide polymers in R&D applications related to biotech and medicines, with use governed by regional regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.21
    methanol 0.72
    isopropanol 0.15
    water 4.03
    ethyl acetate 0.04
    n-propanol 0.27
    acetone 0.1
    n-butanol 0.27
    acetonitrile 0.15
    DMF 4.99
    toluene 0.01
    isobutanol 0.17
    1,4-dioxane 0.19
    methyl acetate 0.11
    THF 0.63
    2-butanone 0.25
    n-pentanol 0.13
    sec-butanol 0.25
    n-hexane 0.01
    ethylene glycol 2.33
    NMP 29.82
    cyclohexane 0.02
    DMSO 11.3
    n-butyl acetate 0.1
    n-octanol 0.1
    chloroform 0.05
    n-propyl acetate 0.06
    acetic acid 1.79
    dichloromethane 0.07
    cyclohexanone 0.67
    propylene glycol 2.51
    isopropyl acetate 0.02
    DMAc 8.07
    2-ethoxyethanol 1.83
    isopentanol 0.17
    n-heptane 0.03
    ethyl formate 0.24
    1,2-dichloroethane 0.05
    n-hexanol 0.14
    2-methoxyethanol 5.39
    isobutyl acetate 0.02
    tetrachloromethane 0.03
    n-pentyl acetate 0.09
    transcutol 1.23
    n-heptanol 0.21
    ethylbenzene 0.01
    MIBK 0.06
    2-propoxyethanol 1.71
    tert-butanol 0.12
    MTBE 0.02
    2-butoxyethanol 1.36
    propionic acid 0.72
    o-xylene 0.02
    formic acid 23.17
    diethyl ether 0.04
    m-xylene 0.01
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.22
    n-octane 0.01
    formamide 17.21
    cyclopentanone 1.18
    2-pentanone 0.12
    anisole 0.03
    cyclopentyl methyl ether 0.16
    gamma-butyrolactone 1.85
    1-methoxy-2-propanol 2.17
    pyridine 0.31
    3-pentanone 0.15
    furfural 3.27
    n-dodecane 0.01
    diethylene glycol 4.37
    diisopropyl ether 0.01
    tert-amyl alcohol 0.2
    acetylacetone 0.1
    n-hexadecane 0.01
    acetophenone 0.11
    methyl propionate 0.15
    isopentyl acetate 0.08
    trichloroethylene 0.1
    n-nonanol 0.11
    cyclohexanol 0.24
    benzyl alcohol 0.11
    2-ethylhexanol 0.09
    isooctanol 0.12
    dipropyl ether 0.13
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.47
    propylene carbonate 0.5
    n-methylformamide 3.29
    2-pentanol 0.12
    n-pentane 0.01
    1-propoxy-2-propanol 0.93
    1-methoxy-2-propyl acetate 0.18
    2-(2-methoxypropoxy) propanol 0.87
    mesitylene 0.01
    ε-caprolactone 0.68
    p-cymene 0.02
    epichlorohydrin 0.55
    1,1,1-trichloroethane 0.02
    2-aminoethanol 2.13
    morpholine-4-carbaldehyde 6.77
    sulfolane 10.21
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.25
    n-hexyl acetate 0.08
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.19
    sec-butyl acetate 0.03
    tert-butyl acetate 0.03
    decalin 0.0
    glycerin 15.56
    diglyme 2.0
    acrylic acid 1.6
    isopropyl myristate 0.03
    n-butyric acid 0.44
    acetyl acetate 0.03
    di(2-ethylhexyl) phthalate 0.1
    ethyl propionate 0.08
    nitromethane 2.37
    1,2-diethoxyethane 0.1
    benzonitrile 0.09
    trioctyl phosphate 0.1
    1-bromopropane 0.03
    gamma-valerolactone 3.89
    n-decanol 0.08
    triethyl phosphate 0.17
    4-methyl-2-pentanol 0.05
    propionitrile 0.14
    vinylene carbonate 0.47
    1,1,2-trichlorotrifluoroethane 4.66
    DMS 0.09
    cumene 0.01
    2-octanol 0.11
    2-hexanone 0.11
    octyl acetate 0.06
    limonene 0.04
    1,2-dimethoxyethane 1.21
    ethyl orthosilicate 0.14
    tributyl phosphate 0.09
    diacetone alcohol 0.37
    N,N-dimethylaniline 0.05
    acrylonitrile 0.3
    aniline 0.07
    1,3-propanediol 2.19
    bromobenzene 0.01
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.12
    2-methyl-cyclohexyl acetate 0.11
    tetrabutyl urea 0.28
    diisobutyl methanol 0.04
    2-phenylethanol 0.12
    styrene 0.01
    dioctyl adipate 0.07
    dimethyl sulfate 1.11
    ethyl butyrate 0.12
    methyl lactate 1.37
    butyl lactate 0.48
    diethyl carbonate 0.09
    propanediol butyl ether 1.25
    triethyl orthoformate 0.18
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.24
    morpholine 0.49
    tert-butylamine 0.04
    n-dodecanol 0.06
    dimethoxymethane 0.79
    ethylene carbonate 0.28
    cyrene 2.81
    2-ethoxyethyl acetate 0.13
    2-ethylhexyl acetate 0.07
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 0.14
    dibutyl ether 0.06
    2,6-dimethyl-4-heptanol 0.04
    DEF 0.62
    dimethyl isosorbide 1.38
    tetrachloroethylene 0.11
    eugenol 0.52
    triacetin 0.14
    span 80 0.56
    1,4-butanediol 0.85
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.1
    methyl formate 1.55
    2-methyl-1-butanol 0.24
    n-decane 0.01
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.05
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 0.5
    tetrahydropyran 0.13
    tert-amyl methyl ether 0.06
    2,5,8-trioxanonane 1.54
    1-hexene 0.02
    2-isopropoxyethanol 0.5
    2,2,2-trifluoroethanol 2.33
    methyl butyrate 0.16

    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