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CAS No. : | 103285-22-9 | MDL No. : | MFCD00274123 |
Formula : | C31H32N2O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MFDHAVFJDSRPKC-YXINZVNLSA-N |
M.W : | 560.59 | Pubchem ID : | 11039002 |
Synonyms : |
|
Num. heavy atoms : | 41 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 150.06 |
TPSA : | 121.24 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.48 cm/s |
Log Po/w (iLOGP) : | 3.44 |
Log Po/w (XLOGP3) : | 3.16 |
Log Po/w (WLOGP) : | 2.4 |
Log Po/w (MLOGP) : | 1.19 |
Log Po/w (SILICOS-IT) : | 3.71 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.08 |
Solubility : | 0.00467 mg/ml ; 0.00000832 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.38 |
Solubility : | 0.00236 mg/ml ; 0.0000042 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.87 |
Solubility : | 0.00000754 mg/ml ; 0.0000000135 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
64% | at 100℃; | 5′-O-DMT-2,2′-O-anhydrouridine (6) was prepared in two steps from uridine as previously described.37,38 The conversion to 5′-O-DMT-2′-O-methyluridine was performed in analogy to earlier reports.39,40 Magnesium methoxide was freshly prepared by heating Mg (0.5 g) in methanol (50 mL) at 60 °C for 2 h, evaporation of excess methanol and drying of the gray powder under vaccum. Dried Mg(OCH3)2 (740 mg, 8.57 mmol, 6.00 equiv) was added to a suspension of compound 6 (750 mg, 1.42 mmol, 1.00 equiv) in DMF (20 mL) and the mixture was heated to 100 °C for 2 h. A clear solution was obtained. The solvent was evaporated and the residue was taken up in ethyl acetate. The organic layer was washed with NaHCO3 and water, dried over Na2SO4 and evaporated under reduced pressure. The crude product was purified by column chromatography on SiO2 with 2–4percent methanol in DCM to give compound 7 (510 mg, 0.91 mmol, 64percent) as white solid. 1H NMR (400 MHz, CDCl3): δ (ppm)=3.54–3.57 (m, 2H, H-C(5′)), 3.65 (s, 3H, 2′-OCH3), 3.79-3.80 (m, 7H, H-C(2′), DMT-OCH3), 3.98–4.01 (m, 1H, H-C(4′)), 4.45-4.50 (m, 1H, H-C(3′)), 5.26 (d, 1H, J=8.1 Hz, H-C(5)), 5.97 (s, 1H, H-C(1′)), 6.82-6.86 (m, 4H, DMT-Har), 7.24–7.39 (m, 9H, DMT-Har), 8.03 (d, 1H, J=8.1 Hz, H-C(6)); MS (ESI): m/z =583.1 [M+Na]+. |