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[ CAS No. 3056-33-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3056-33-5
Chemical Structure| 3056-33-5
Chemical Structure| 3056-33-5
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Product Details of [ 3056-33-5 ]

CAS No. :3056-33-5 MDL No. :MFCD00142116
Formula : C9H9N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GILZZWCROUGLIS-UHFFFAOYSA-N
M.W : 235.20 Pubchem ID :135433594
Synonyms :
N,9-Diacetylguanine
Chemical Name :N-(9-Acetyl-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide

Calculated chemistry of [ 3056-33-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.95
TPSA : 109.74 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) : -8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.64
Log Po/w (XLOGP3) : -0.74
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 22.2 mg/ml ; 0.0942 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 19.2 mg/ml ; 0.0817 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 2.47 mg/ml ; 0.0105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 3056-33-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3056-33-5 ]

* 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.

  • Upstream synthesis route of [ 3056-33-5 ]
  • Downstream synthetic route of [ 3056-33-5 ]

[ 3056-33-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3056-33-5 ]
  • [ 10310-21-1 ]
Reference: [1] Bulletin of the Chemical Society of Ethiopia, 2010, vol. 24, # 3, p. 425 - 432
  • 2
  • [ 3056-33-5 ]
  • [ 19916-73-5 ]
Reference: [1] Bulletin of the Chemical Society of Ethiopia, 2010, vol. 24, # 3, p. 425 - 432
  • 3
  • [ 3056-33-5 ]
  • [ 19962-37-9 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 9, p. 1398 - 1406
[2] Organic Letters, 2015, vol. 17, # 20, p. 4933 - 4935
  • 4
  • [ 3056-33-5 ]
  • [ 82410-32-0 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 3, p. 651 - 654
  • 5
  • [ 86357-13-3 ]
  • [ 3056-33-5 ]
  • [ 86357-14-4 ]
YieldReaction ConditionsOperation in experiment
85.3% With boron trifluoride diethyl etherate In N,N-dimethyl-formamide at 100℃; for 10 h; Microwave irradiation In the first step, 20.0-diacetylguanine 50.0 g (0.21 mol, 1.0 eq), 1,3-diacetoxy-2-(acetoxymethoxy)propane 104.2 g (0.42 mol, 2.0 eq ),3.0 g (0.021 mol, 0.1 eq) of boron trifluoride etherate and 200 g of N,N-dimethylformamide were placed in a microwave reactor, and the mixture was heated to 100 ° C for 10 hours.The solvent was distilled off under reduced pressure, and the mixture was cooled to room temperature. 450 g of ethyl acetate was added and refluxed for 1 hour, and the temperature was lowered to 0 to 5 ° C for 1 hour.After suction filtration and drying, the triacetyl ganciclovir compound (2) 68.3 g, the yield was 85.3percent,The purity was 95.6percent, and the compound (3) was 3.1percent.
Reference: [1] Patent: CN108467396, 2018, A, . Location in patent: Paragraph 0030; 0031; 0036; 0037; 0040; 0041; 0044; 0045
  • 6
  • [ 86357-13-3 ]
  • [ 3056-33-5 ]
  • [ 86357-14-4 ]
Reference: [1] Patent: WO2004/48380, 2004, A1, . Location in patent: Page 6
[2] Patent: WO2004/48380, 2004, A1, . Location in patent: Page 7
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