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[ CAS No. 29908-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29908-03-0
Chemical Structure| 29908-03-0
Structure of 29908-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29908-03-0 ]

CAS No. :29908-03-0 MDL No. :MFCD00871208
Formula : C15H22N6O5S Boiling Point : -
Linear Structure Formula :- InChI Key :MEFKEPWMEQBLKI-AIRLBKTGSA-N
M.W : 398.44 Pubchem ID :34755
Synonyms :
S-Adenosyl methionine;AdoMet;Gumbaral.;S-adenosylmethionine. Heptral;MSI-195;SAMe;Ademetionine

Calculated chemistry of [ 29908-03-0 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.6
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 4.0
Molar Refractivity : 96.51
TPSA : 210.76 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) : -11.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -3.49
Log Po/w (WLOGP) : -3.57
Log Po/w (MLOGP) : -4.37
Log Po/w (SILICOS-IT) : -3.37
Consensus Log Po/w : -2.96

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.1
Solubility : 506.0 mg/ml ; 1.27 mol/l
Class : Highly soluble
Log S (Ali) : -0.36
Solubility : 176.0 mg/ml ; 0.441 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.46
Solubility : 138.0 mg/ml ; 0.345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.9

Safety of [ 29908-03-0 ]

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 [ 29908-03-0 ]

* 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 [ 29908-03-0 ]

[ 29908-03-0 ] Synthesis Path-Downstream   1~6

YieldReaction ConditionsOperation in experiment
With L-Cysteine; magnesium chloride In phosphate buffer at 37℃; for 0.25h; Enzymatic reaction;
  • 2
  • [ 67-56-1 ]
  • [ 29908-03-0 ]
  • [ 1976-85-8 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
6% Stage #1: S-Adenosyl-L-methionine; uroporphyrinogen III With Tris-HCl buffer; Escherichia coli CR395 lysate; potassium chloride at 37℃; for 20h; Stage #2: methanol With sulfuric acid for 18h;
  • 3
  • [ 67-56-1 ]
  • [ 29908-03-0 ]
  • [ 1976-85-8 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
2% Stage #1: S-Adenosyl-L-methionine; uroporphyrinogen III With Tris-HCl buffer; recombinant Pseudomonas denitrificans CobA; potassium chloride at 37℃; for 20h; Stage #2: methanol With sulfuric acid for 18h;
  • 4
  • [ 23155-02-4 ]
  • [ 29908-03-0 ]
  • [ 789427-15-2 ]
YieldReaction ConditionsOperation in experiment
With Escherichia coli AdoHcy nucleosidase; N-terminal hexahistidine tagged DhpI proteine Enzymatic reaction;
  • 5
  • [ CAS Unavailable ]
  • [ 29908-03-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With nuclear receptor binding SET [su(var) 3-9, enhancer of zeste, trithorax] domain-containing protein 1; magnesium chloride; Cleland's reagent In aq. buffer at 37℃; for 4h; Enzymatic reaction; InVitro Peptide and Protein Methylation General procedure: The membranes containing the peptides were washed for 20min in methylation buffer containing 50mM Tris-HCl (pH 9.0), 5mM MgCl2, and 4mM dithiothreitol (DTT) and incubated at room temperature for 60min in methylation buffer containing 50nM NSD1 and 0.76μM labeled [methyl-3H]-AdoMet (Perkin Elmer). Imaging and analysis was performed as described elsewhere (Kudithipudi etal., 2012; Rathert etal., 2008a, 2008b). Biotinylated peptide methylation reactions were performed as described elsewhere (Gowher etal., 2005). Protein methylation reactions were performed in methylation buffer with 0.76μM tritium-labeled AdoMet. Target proteins (2μM) were incubated with 100nM NSD1 for 4hr at 37°C. Reactions were stopped by boiling with SDS loading buffer at 95°C for 5min. Afterward, the samples were run on 16% or a specified percentage of SDS-PAGE, and the methylation was detected by autoradiography. For mass spectrometry experiments, the peptides were incubated in methylation buffer comprising 50mM Tris-HCl (pH 9.0), 5mM MgCl2, and 4mM DTT with 100nM NSD1 and 1mM AdoMet for 4hr at 37°C. The reactions were stopped by diluting the sample in 0.1% trifluoroacetic acid (TFA). The methylation of the peptides was assessed by mass spectrometry using a Bruker Autoflex Speed MALDI-TOF system as described later.
  • 6
  • [ 59-67-6 ]
  • S-Adenosyl-L-methionine [ No CAS ]
  • [ 535-83-1 ]
YieldReaction ConditionsOperation in experiment
With coffee trigonelline synthase; magnesium chloride In aq. buffer at 25℃; Enzymatic reaction;
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