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[ CAS No. 40615-39-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40615-39-2
Chemical Structure| 40615-39-2
Structure of 40615-39-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40615-39-2 ]

Related Doc. of [ 40615-39-2 ]

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Product Citations

Product Details of [ 40615-39-2 ]

CAS No. :40615-39-2 MDL No. :MFCD00010113
Formula : C31H32N2O7 Boiling Point : -
Linear Structure Formula :(C4H5O)(OH)(CH2OC(C6H5)((C6H4)OCH3)2)(C4H2N2(O)2(CH3)) InChI Key :UBTJZUKVKGZHAD-UPRLRBBYSA-N
M.W : 544.60 Pubchem ID :162419
Synonyms :
5'-O-DMT-dT;5'-O-(4,4'-Dimethoxytrityl)thymidine;40615-39-2;DMTrT;DMT-T;5′-O-(4,4′-Dimethoxytrityl)thymidine
Chemical Name :1-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 40615-39-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.29
Num. rotatable bonds : 9
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 149.13
TPSA : 112.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.09
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00323 mg/ml ; 0.00000592 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00188 mg/ml ; 0.00000345 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.38
Solubility : 0.00000227 mg/ml ; 0.0000000042 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.28

Safety of [ 40615-39-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40615-39-2 ]

* 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 [ 40615-39-2 ]

[ 40615-39-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 14316-61-1 ]
  • [ 40615-39-2 ]
  • [ 142409-72-1 ]
  • 2
  • N-Benzyl-succinamic acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester [ No CAS ]
  • [ 2142-06-5 ]
  • [ 40615-39-2 ]
  • 3
  • [ 40615-39-2 ]
  • [ 105931-57-5 ]
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Technical Information

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