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[ CAS No. 56-65-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56-65-5
Chemical Structure| 56-65-5
Structure of 56-65-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 56-65-5 ]

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Product Details of [ 56-65-5 ]

CAS No. :56-65-5 MDL No. :MFCD00065467
Formula : C10H16N5O13P3 Boiling Point : -
Linear Structure Formula :(HO)2POOPO(OH)OPO(OH)OCH2C4H4O(OH)2(N4C5H4N) InChI Key :ZKHQWZAMYRWXGA-KQYNXXCUSA-N
M.W : 507.18 Pubchem ID :5957
Synonyms :
Adenosine triphosphate;Adenosine 5'-triphosphate;Triphosphoric acid adenosine ester;Triphosphaden;Atipi;Ara-ATP
Chemical Name :((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate

Calculated chemistry of [ 56-65-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 16.0
Num. H-bond donors : 7.0
Molar Refractivity : 95.4
TPSA : 308.56 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -13.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.87
Log Po/w (XLOGP3) : -5.71
Log Po/w (WLOGP) : -1.95
Log Po/w (MLOGP) : -5.6
Log Po/w (SILICOS-IT) : -5.68
Consensus Log Po/w : -3.96

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.93
Solubility : 4280.0 mg/ml ; 8.43 mol/l
Class : Highly soluble
Log S (Ali) : -0.11
Solubility : 398.0 mg/ml ; 0.784 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 3.05
Solubility : 564000.0 mg/ml ; 1110.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.88

Safety of [ 56-65-5 ]

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:

Application In Synthesis of [ 56-65-5 ]

* 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 [ 56-65-5 ]
  • Downstream synthetic route of [ 56-65-5 ]

[ 56-65-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1094-61-7 ]
  • [ 56-65-5 ]
  • [ 53-84-9 ]
Reference: [1] Phytochemistry, 2002, vol. 61, # 6, p. 637 - 644
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 4, p. 1087 - 1090[3] Angew. Chem., 2018, vol. 130, # 4, p. 1099 - 1102,4
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