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[ CAS No. 951-77-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 951-77-9
Chemical Structure| 951-77-9
Structure of 951-77-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 951-77-9 ]

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Product Details of [ 951-77-9 ]

CAS No. :951-77-9 MDL No. :
Formula : C9H13N3O4 Boiling Point : -
Linear Structure Formula :C5H8O2(OH)C4H2N2(O)NH2 InChI Key :CKTSBUTUHBMZGZ-SHYZEUOFSA-N
M.W : 227.22 Pubchem ID :13711
Synonyms :
Deoxycytidine;Cytosine deoxyriboside;dC;Deoxyribose cytidine
Chemical Name :4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Calculated chemistry of [ 951-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.69
TPSA : 110.6 ?2

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) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : -1.77
Log Po/w (WLOGP) : -1.85
Log Po/w (MLOGP) : -1.5
Log Po/w (SILICOS-IT) : -1.37
Consensus Log Po/w : -1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.28
Solubility : 119.0 mg/ml ; 0.526 mol/l
Class : Very soluble
Log S (Ali) : -0.04
Solubility : 209.0 mg/ml ; 0.918 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.2
Solubility : 363.0 mg/ml ; 1.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 951-77-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 951-77-9 ]

* 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 [ 951-77-9 ]
  • Downstream synthetic route of [ 951-77-9 ]

[ 951-77-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3226-65-1 ]
  • [ 951-77-9 ]
  • [ 838-07-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 1, p. 260 - 265
  • 2
  • [ 67-68-5 ]
  • [ 951-77-9 ]
  • [ 838-07-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 1, p. 260 - 265
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