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CAS No. : | 3690-10-6 | MDL No. : | MFCD04973699 |
Formula : | C9H12N2O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPQZTTQVRYEKCR-WCTZXXKLSA-N |
M.W : | 228.20 | Pubchem ID : | 100016 |
Synonyms : |
NSC309132;4-Deoxyuridine;Pyrimidin-2-one beta-ribofuranoside;Pyrimidin-2-one ribonucleoside
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 51.44 |
TPSA : | 104.81 Ų |
GI absorption : | Low |
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) : | -8.79 cm/s |
Log Po/w (iLOGP) : | 0.51 |
Log Po/w (XLOGP3) : | -1.54 |
Log Po/w (WLOGP) : | -2.47 |
Log Po/w (MLOGP) : | -1.77 |
Log Po/w (SILICOS-IT) : | -1.54 |
Consensus Log Po/w : | -1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.43 |
Solubility : | 84.8 mg/ml ; 0.371 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.15 |
Solubility : | 160.0 mg/ml ; 0.701 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.65 |
Solubility : | 1020.0 mg/ml ; 4.48 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
94% | With ammonia In methanol at 0 - 25℃; | To a cooled (0 °C) solution of the compound 15 (9.5 g, 17.6 mmol) in MeOH (100 mL) was added 7N NH3 in MeOH (245 mL). The reaction mixture was stirred at 25 °C for 24 h and evaporated under reduced pressure. The residue was diluted with water and extracted with chloroform. The organic layer was dried over MgSO4; filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (DCM : MeOH = 10 : 1) to give the compound 16 (3.8 g, 94percent) as a white solid. HNMR (400 MHz, methanol-d4) δ 8.79 (dd, J = 6.8, 2.8 Hz, 1H), 8.57 (dd, J= 4, 2.8 Hz, 1H), 6.58 (dd, .7= 6.8, 4.4 Hz, 1H), 5.86 (s, 1H), 4.15-4.10 (m, 3H), 3.98 (dd, y= 12.4, 2.0 Hz, 1H), 3.79 (dd, J= 12.8, 2.0 Hz, 1H). |