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[ CAS No. 958-09-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 958-09-8
Chemical Structure| 958-09-8
Structure of 958-09-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 958-09-8 ]

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Product Citations

Product Details of [ 958-09-8 ]

CAS No. :958-09-8 MDL No. :MFCD00005754
Formula : C10H13N5O3 Boiling Point : -
Linear Structure Formula :NC(NH2)CNCHN(CHCH2CH(OH)CH(CH2OH)O)CNCH InChI Key :OLXZPDWKRNYJJZ-RRKCRQDMSA-N
M.W : 251.24 Pubchem ID :13730
Synonyms :
Chemical Name :(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

Calculated chemistry of [ 958-09-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 61.51
TPSA : 119.31 ?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) : -8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : -0.55
Log Po/w (WLOGP) : -1.27
Log Po/w (MLOGP) : -1.54
Log Po/w (SILICOS-IT) : -1.48
Consensus Log Po/w : -0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 12.9 mg/ml ; 0.0514 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 8.21 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.4
Solubility : 100.0 mg/ml ; 0.398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.6

Safety of [ 958-09-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 958-09-8 ]

* 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 [ 958-09-8 ]

[ 958-09-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 63521-92-6 ]
  • [ 958-09-8 ]
  • [ 173346-57-1 ]
  • 2
  • [ 700-06-1 ]
  • [ 958-09-8 ]
  • (2R,3S,5R)-2-Hydroxymethyl-5-{6-[(1H-indol-3-ylmethyl)-amino]-purin-9-yl}-tetrahydro-furan-3-ol [ No CAS ]
  • 3
  • [ 1732-26-9 ]
  • [ 958-09-8 ]
  • N6-(pyren-1-yl)-2'-deoxyadenosine [ No CAS ]
  • 4
  • calf thymus DNA, γ-irradiated [ No CAS ]
  • [ 31077-24-4 ]
  • [ 105929-27-9 ]
  • [ 961-07-9 ]
  • [ 88847-89-6 ]
  • [ 117182-88-4 ]
  • (5'R)-5',8-cyclo-2'-deoxyadenosine [ No CAS ]
  • (5'R)-5',8-cyclo-2'-deoxyguanosine [ No CAS ]
  • [ 951-77-9 ]
  • [ 50-89-5 ]
  • [ 958-09-8 ]
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