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CAS No. : | 3001-45-4 | MDL No. : | N/A |
Formula : | C10H13N5O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QILZVYQRHGBEAR-UUOKFMHZSA-N |
M.W : | 299.31 | Pubchem ID : | 10615718 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 70.06 |
TPSA : | 174.53 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) : | -9.47 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | -1.9 |
Log Po/w (WLOGP) : | -1.63 |
Log Po/w (MLOGP) : | -2.8 |
Log Po/w (SILICOS-IT) : | -0.76 |
Consensus Log Po/w : | -1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.7 |
Solubility : | 59.8 mg/ml ; 0.2 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.24 |
Solubility : | 17.0 mg/ml ; 0.0569 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.31 |
Solubility : | 611.0 mg/ml ; 2.04 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 4.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
100% | With NaSH In water; N,N-dimethyl-formamide | 8-Mercaptoadenosine (10). NaSH (0.8 g, 10 eq) was added to a solution of 8-bromoadenosine (0.5 g, 1.44 mmol) in DMF (7 mL). The mixture was warmed to 100° C. and a few drops of water were added to improve solubility. The mixture was stirred at 100° C. overnight. The solvent was evaporated under high vacuum and the residue was coevaporated repeatedly with MeOH, until the residue turned into a solid. The residue was dissolved in water and neutalized with NaOH. After freeze drying, the product was purified on a silica gel column (CHCl3:MeOH 10:1). The product was obtained as a yellowish powder (100percent yield, mp 169-170° C.). 1H-NMR (CD3OD, 200 MHz) 8.09 (s, 1H, H-2), 6.65 (d, J=7 Hz, 1H, H-1'), 5.01 (dd, J=7, 5.5 Hz, 1H, H-2'), 4.39 (dd, J=5.5, 2.5 Hz, 1H, H-3'), 4.13 (q, J=2.5 Hz, 1H, H-4'), 3.87 (dd, J=12.5, 2.5 Hz, 1H, H-5'), 3.71 (dd, J=1.25, 3 Hz, 1H, H-5'); 13C-NMR (CD3OD, 300 MHz) δ 167.88 (C-6), 151.92 (C-2), 148.12 (C-4), 147.88 (C-8), 107.00 (C-5), 88.62 (C-1'), 85.59 (C-4'), 70.70 (C-2'), 70.62 (C-3'), 62.13 (C-5'); MS (CI/NH3): m/z 317 M+NH4+. |
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