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[ CAS No. 51866-19-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51866-19-4
Chemical Structure| 51866-19-4
Chemical Structure| 51866-19-4
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Product Details of [ 51866-19-4 ]

CAS No. :51866-19-4 MDL No. :MFCD20482033
Formula : C7H9N5O Boiling Point : -
Linear Structure Formula :- InChI Key :SFXXRVSPZSOREJ-UHFFFAOYSA-N
M.W : 179.18 Pubchem ID :95805
Synonyms :

Calculated chemistry of [ 51866-19-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.39
TPSA : 89.71 Ų

Pharmacokinetics

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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.34
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.54 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.41 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.823 mg/ml ; 0.00459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 51866-19-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51866-19-4 ]

* 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.

  • Downstream synthetic route of [ 51866-19-4 ]

[ 51866-19-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 51866-19-4 ]
  • 2'-deoxy-2'-fluorouridine [ No CAS ]
  • 6-O-ethyl-2’-fluoro-2’-deoxyguanosine [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% In water at 37℃; for 336h; thymidine phosphorylase, purine nucleoside phosphorylase;
  • 2
  • [ 4330-21-6 ]
  • [ 51866-19-4 ]
  • 7-[2-deoxy-3,5-di-O-(4-toluoyl)-β-D-erythro-pentofuranosyl]-6-(ethoxy)-7H-purin-2-amine [ No CAS ]
  • 9-[2-deoxy-3,5-di-O-(4-toluoyl)-β-D-erythro-pentafuranosyl]-6-ethoxy-9H-purin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 37% 2: 30% With potassium hydroxide; Tris(3,6-dioxaheptyl)amine In acetonitrile for 0.333333h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
5 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-6-ethoxy-9H-purine EXAMPLE 5 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.5 g, 2.8 mmoles) which may be prepared according to R. W.
  • 4
  • [ 64-17-5 ]
  • [ 10310-21-1 ]
  • [ 51866-19-4 ]
YieldReaction ConditionsOperation in experiment
90% With sodium Reflux;
69% With sodium Heating;
68% With sodium for 4h; Reflux; General Procedure 1 General procedure: Sodium or sodium hydride (7-10 mmol) was dissolved inthe appropriate alcohol (5-10 mL). Following the dissolutionand the hydrogen production, 2-amino-6-chloropurine (3) (1-3 mmol) was added and the mixture was refluxed for 4 hthen stirred at room temperature overnight. The reaction was acidified to pH 6 with glacial acetic acid and extracted withdiethylether (3 X 10 mL). The combined organic layers weredried over anhydrous MgSO4, and the solvent was removedunder vacuum. When necessary, the crude product was purifiedwith flash or circular chromatography with a mixture ofdichloromethane/methanol as eluent.
  • 5
  • [ 141-52-6 ]
  • [ 10310-21-1 ]
  • [ 51866-19-4 ]
YieldReaction ConditionsOperation in experiment
98% In 1-methyl-pyrrolidin-2-one at 100℃; for 0.05h; microwave irradiation;
  • 6
  • [ 51866-19-4 ]
  • [ 50704-46-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 37 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 79 percent / NaOMe / methanol / 0.5 h / Ambient temperature
  • 7
  • [ 51866-19-4 ]
  • (2R,3S,5R)-5-(2-Amino-6-ethoxy-purin-7-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 30 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 81 percent / NaOMe / methanol / 0.5 h / Ambient temperature
YieldReaction ConditionsOperation in experiment
14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine EXAMPLE 14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.8 g, 4.5 mmoles) which may be prepared according to R. W. Balsiger and J. A. Montgomery (J. Org. Chem. 25:1573, 1960) and 1-(2-deoxy-2-fluoro-β-D-ribofuranosyl)uracil (0.5 g, 2.1 mmoles) which may be prepared according to J. F.
14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine Example 14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.8 g, 4.5 mmoles) which may be prepared according to R.W. Balsiger and J.A. Montgomery (J. Org. Chem. 25:1573, 1960) and 1-(2-deoxy-2-fluoro-β-D-ribofuranosyl)uracil (0.5 g, 2.1 mmoles) which may be prepared according to J.F.
  • 9
  • [ 10310-21-1 ]
  • [ 51866-19-4 ]
YieldReaction ConditionsOperation in experiment
0.95 g (5.3 mmol; 89.9%) With sodium In ethanol; water 10.a a) a) 2-Amino-6-ethoxypurine Sodium (0.68 g, 29.5 mmol, Aldrich lot #9621CL) was added in portions to anhydrous ethanol (50 mL). Upon complete dissolution 2-amino-6-chloropurine (1 g, 5.9 mmol Sigma lot #69F4064) was added and the reaction heated at reflux for 96 hours. The reaction was cooled, diluted with 20 mL water, and neutralized with 1N HCl. The solvents were evaporated and the residue slurried in 100 mL water. The product was filtered off and air dried to give 0.95 g (5.3 mmol; 89.9%); mp=252-°253° C. 1 H NMR (DMSO-d6) δ 12.42 (br s, 1H, NH), 7.82 (s, 1H, H8), 6.20 (s, 2H, NH2), 4.44 (q, J=7.01 Hz, 2H, CH2), 1.36 (t J=7.01 Hz, 3H, CH3). Calcd. for C7 H9 N5 O): C, 46.92; H, 5.06; N, 39.09 Found: C, 47.00; H, 5.10; N, 39.04.
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