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CAS No. : | 3056-33-5 | MDL No. : | MFCD00142116 |
Formula : | C9H9N5O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GILZZWCROUGLIS-UHFFFAOYSA-N |
M.W : | 235.20 | Pubchem ID : | 135433594 |
Synonyms : |
N,9-Diacetylguanine
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 58.95 |
TPSA : | 109.74 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.26 cm/s |
Log Po/w (iLOGP) : | -0.64 |
Log Po/w (XLOGP3) : | -0.74 |
Log Po/w (WLOGP) : | -0.45 |
Log Po/w (MLOGP) : | -0.46 |
Log Po/w (SILICOS-IT) : | -0.02 |
Consensus Log Po/w : | -0.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.03 |
Solubility : | 22.2 mg/ml ; 0.0942 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.09 |
Solubility : | 19.2 mg/ml ; 0.0817 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 2.47 mg/ml ; 0.0105 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.3% | With boron trifluoride diethyl etherate In N,N-dimethyl-formamide at 100℃; for 10 h; Microwave irradiation | In the first step, 20.0-diacetylguanine 50.0 g (0.21 mol, 1.0 eq), 1,3-diacetoxy-2-(acetoxymethoxy)propane 104.2 g (0.42 mol, 2.0 eq ),3.0 g (0.021 mol, 0.1 eq) of boron trifluoride etherate and 200 g of N,N-dimethylformamide were placed in a microwave reactor, and the mixture was heated to 100 ° C for 10 hours.The solvent was distilled off under reduced pressure, and the mixture was cooled to room temperature. 450 g of ethyl acetate was added and refluxed for 1 hour, and the temperature was lowered to 0 to 5 ° C for 1 hour.After suction filtration and drying, the triacetyl ganciclovir compound (2) 68.3 g, the yield was 85.3percent,The purity was 95.6percent, and the compound (3) was 3.1percent. |
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