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[ CAS No. 961-07-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 961-07-9
Chemical Structure| 961-07-9
Structure of 961-07-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 961-07-9 ]

CAS No. :961-07-9 MDL No. :MFCD00080300
Formula : C10H13N5O4 Boiling Point : No data available
Linear Structure Formula :C5H2N4O(NH2)C4H5O(OH)CH2OH InChI Key :YKBGVTZYEHREMT-KVQBGUIXSA-N
M.W : 267.24 Pubchem ID :135398592
Synonyms :
Chemical Name :2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one

Calculated chemistry of [ 961-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 64.34
TPSA : 139.28 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.15
Log Po/w (XLOGP3) : -1.3
Log Po/w (WLOGP) : -1.97
Log Po/w (MLOGP) : -1.18
Log Po/w (SILICOS-IT) : -1.33
Consensus Log Po/w : -1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 33.9 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 19.9 mg/ml ; 0.0746 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.3
Solubility : 133.0 mg/ml ; 0.497 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.61

Safety of [ 961-07-9 ]

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

Application In Synthesis of [ 961-07-9 ]

* 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.

  • Downstream synthetic route of [ 961-07-9 ]

[ 961-07-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 961-07-9 ]
  • [ 142559-87-3 ]
  • [ 137608-88-9 ]
  • [ 88847-89-6 ]
  • 2
  • [ 961-07-9 ]
  • [ 142559-87-3 ]
  • [ 137608-88-9 ]
  • [ 88847-89-6 ]
  • [ 152785-98-3 ]
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