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CAS No. : | 19962-37-9 | MDL No. : | MFCD00078201 |
Formula : | C7H7N5O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MXSMRDDXWJSGMC-UHFFFAOYSA-N |
M.W : | 193.16 | Pubchem ID : | 135432176 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 48.02 |
TPSA : | 103.79 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) : | -7.77 cm/s |
Log Po/w (iLOGP) : | 0.54 |
Log Po/w (XLOGP3) : | -0.41 |
Log Po/w (WLOGP) : | -0.17 |
Log Po/w (MLOGP) : | -1.11 |
Log Po/w (SILICOS-IT) : | 0.08 |
Consensus Log Po/w : | -0.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.12 |
Solubility : | 14.6 mg/ml ; 0.0753 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.31 |
Solubility : | 9.56 mg/ml ; 0.0495 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 2.01 mg/ml ; 0.0104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
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 |
---|---|---|
72.7% | With acetic anhydride In ethanol; N,N-dimethyl acetamide | EXAMPLE 52 Preparation of N2 -Acetylguanine Guanine (10.1 g) was suspended in N,N-dimethylacetamide (100 ml), and acetic anhydride (20 ml) was added thereto. The mixture was stirred under reflux for 2 hours and filtered hot. After cooling the filtrate to room temperature, the solid precipitated was filtered, and the solid suspended in ethanol (66 ml). After stirring 1.5 hours, the suspension was filtered. The solid thus obtained was stirred under reflux in 50percent ethanol for 3 hours, and the solution cooled. The solid product thus obtained was filtered, washed with 50percent ethanol, and dried to provide the desired product (9.36 g, 72.7percent) as white solid. 1 H NMR (DMSO-d6) δ 13.14(bd,1H), 12.14(bs,1H), 11.67(bs,1H), 8.10 (bs,1H), 2.28(s,3H) |
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