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6-Mercaptopurine hydrate
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[ CAS No. 6112-76-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6112-76-1
Chemical Structure| 6112-76-1
Structure of 6112-76-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 6112-76-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6112-76-1 ]

SDS Specification
Alternatived Products of [ 6112-76-1 ]

Product Details of [ 6112-76-1 ]

CAS No. :6112-76-1 MDL No. :MFCD03854445
Formula : C5H6N4OS Boiling Point : -
Linear Structure Formula :- InChI Key :WFFQYWAAEWLHJC-UHFFFAOYSA-N
M.W : 170.19 Pubchem ID :2724350
Synonyms :
6-Mercaptopurine monohydrate;Mercaptopurine hydrate;6-MP;6-Mercaptopurine (hydrate);6-MP hydrate
Chemical Name :7H-Purine-6-thiol hydrate

Calculated chemistry of [ 6112-76-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.98
TPSA : 102.49 Ų

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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.35
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -1.23
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.63 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.77 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 0.937 mg/ml ; 0.00551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 6112-76-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6112-76-1 ]

* 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 [ 6112-76-1 ]

[ 6112-76-1 ] Synthesis Path-Downstream   1~15

YieldReaction ConditionsOperation in experiment
is administered intravenously as in Test Procedure A, supra, in conjunction with a chemotherapeutic amount of one of the following antineoplastic agents capable of causing emesis: ... etoposide, floxuridine, fluorouracil, hydroxyurea, mercaptopurine, mitomycin, mitotane, plicamycin, ...
By a process similar to that of Example 5, using an appropriate mercaptopurine and the corresponding chloromethylderivatives, the following compounds were obtained: 6-[2--(3-methyl-4--methoxypyridyl)methylthio]purine (XLIV); C13H13N5OS; M.W. 287.33; m.p. 210-220C; 8-[2-(N,N-dimethylanilyl)methylthio]purine (XLV); C14H15N5S; m.p. 164-169C.
..., and R3, independently of each other, are selected from -H, -OH, -NH2, and -SH, and the groups R4, R5 and R6 are selected, independently of each other from -H, -CH3, and -CH2CH3, with the following compounds preferred: ... adenine (R1=NH2, R2=R3=R4=R5=R6=H) guanine (R1=NH2, R2=R3=R4=R5=R6=H) uric acid (R1=R2=R3=OH, R4=R5=R6=H) hypoxanthine (R1=OH, R2=R3=R4=R5=R6=H) purinethiol (R1=SH, R2=NH2, R3=R4=R5=R6=H) 6-thioguanine (R1=SH, R2=NH2, R3=R4=R5=R6=H) xanthine (R1=R2=OH, R3=R4=R5=R6=H) caffeine (R1=R2=OH, R3H, R4=R5=R6=CH3) ...
Chemotherapeutic agents that are bound to monoclonal antibodies of the present invention to drive the cytotoxic activity include the following: ... mechlorethamine, medroxyprogesterone acetate, megestrol acetate, melphalan, mercaptopurine, methotrexate, mitoxantrone, mithramycin, ...
Illustrative examples of chemotherapeutic agents which may be conjugated with the antibody of the invention and have a cytotoxic effect include: ... mechlorethamine, medroxyprogesterone acetate, megestrol acetate, melphalan, mercaptopurine, methotrexate, mitoxantrone, mithramycin, ...

  • 2
  • [ 56-24-6 ]
  • [ 6112-76-1 ]
  • Sn(4+)*3(CH3)(1-)*(C5H3N4S)(1-)=[Sn(CH3)3(C5H3N4S)] [ No CAS ]
Reference： [1]Inorganica Chimica Acta,1982,vol. 57,p. 37 - 42
  • 3
  • [ 683-18-1 ]
  • [ 6112-76-1 ]
  • [ 96692-57-8 ]
Reference： [1]Inorganica Chimica Acta,1982,vol. 57,p. 37 - 42
  • 4
  • [ 6112-76-1 ]
  • [ 2002-60-0 ]
Reference： [1]Journal of Sulfur Chemistry,2011,vol. 32,p. 123 - 136
  • 5
  • bismuth (III) nitrate pentahydrate [ No CAS ]
  • [ 6112-76-1 ]
  • C15H12BiN14O6S3(1+)*NO3(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With nitric acid; In ethanol; at 85℃; for 1h;Reflux; A Bi(NO3)3solution was first prepared by dissolving 0.485 g Bi(NO3)3·5H2O solid (1 mmol) in ethanol with the help of a few drops of nitric acid and then added dropwise into 100 mL ethanol solution containing 0.456 g 6-MP (3 mmol). After being refluxed for 1 h at 85C under stirring, the resulting solution formed a yellow precipitate. The obtained crude product was then thoroughly washed with acetone and dried in vacuo. [Bi(MP)3(NO3)2] NO3(C15H12BiN15O9S3, MW=851.53): yellow solid, FT-IR (thin film, neat) numax1611, 1388, 1213, 871 cm-1; 1H-NMR (400 MHz, DMSO) delta: 13.81 (s, 1H, -C-NH-), 8.43 (s, 1H, -CH=N-), 8.25 (s, 1H, -CH=N-), 3.64 (m, 1H, -C-NH-). 13C-NMR (151 MHz, DMSO) delta: 170.54 (C6), 150.24 (C4), 144.86 (C2), 144.67 (C8), 129.17 (C5). Anal.(%) Calcd: C, 21.16; H, 1.42; Bi, 24.54; N, 24.67; O, 16.91; S, 11.30. MALDITOF-MS (m/z): 790.04 [M]+.
Reference： [1]Chemical and Pharmaceutical Bulletin,2016,vol. 64,p. 1539 - 1545
  • 6
  • [ 6112-76-1 ]
  • C47H83N5O5S2 [ No CAS ]
Reference： [1]Canadian Journal of Chemistry,2017,vol. 95,p. 120 - 129
  • 7
  • [ 6112-76-1 ]
  • C51H91N5O5S2 [ No CAS ]
Reference： [1]Canadian Journal of Chemistry,2017,vol. 95,p. 120 - 129
  • 8
  • [ 6112-76-1 ]
  • C51H91N5O5S2 [ No CAS ]
Reference： [1]Canadian Journal of Chemistry,2017,vol. 95,p. 120 - 129
  • 9
  • [ 6112-76-1 ]
  • C55H99N5O5S2 [ No CAS ]
Reference： [1]Canadian Journal of Chemistry,2017,vol. 95,p. 120 - 129
  • 10
  • [ 71310-21-9 ]
  • [ 6112-76-1 ]
  • [ 1228007-63-3 ]
Reference： [1]Canadian Journal of Chemistry,2017,vol. 95,p. 120 - 129
  • 11
  • pentasodium 5-phosphoribosyl-α-1-pyrophosphate [ No CAS ]
  • [ 6112-76-1 ]
  • [ 53-83-8 ]
Reference： [1]Beilstein Journal of Organic Chemistry,2018,vol. 14,p. 3098 - 3105
  • 12
  • [ 96256-46-1 ]
  • [ 6112-76-1 ]
  • (E)-6-((4-(phenyldiazenyl)benzyl)thio)-7H-purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% With sodium hydroxide; In N,N-dimethyl-formamide; at 20℃; This compound was synthesized via anadapted literature reported procedure [S16]. A solution of chloromethylated azobenzene 21(800 mg, 3.5 mmol, 1.1 equiv) in DMF (10 mL) was added to a solution of <strong>[6112-76-1]6-<strong>[6112-76-1]mercaptopurine</strong></strong> 22(151 mg, 3.2 mmol, 1.0 equiv) in 2 M NaOH (10 mL) and the mixture stirred at room temperature for3 hours. The solvent was evaporated and the product purified by flash column chromatography usingCH2Cl2 + 5% MeOH as the eluent. Evaporation of the solvent afforded the desired product as orangesolid (215 mg, 0.62 mmol, 18%).
Reference： [1]Beilstein Journal of Organic Chemistry,2019,vol. 15,p. 780 - 788
  • 13
  • [ 802294-64-0 ]
  • [ 6112-76-1 ]
  • 3-(7H-purin-6-ylthio)acrylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With sodium methylate; In methanol; for 24h;Reflux; Add 6-MP (0.17g, 1 mmol), sodium methoxide (0.2 g, 3.7 mmol), and propionic acid (0.07g, 1 mmol) to 20 mL of anhydrous methanol solution while stirring.After the mixture was refluxed for 24 hours, 4 mL of water was added to quench the reaction.Then excess HCl solution (1 M) was added to precipitate the product;The precipitate was re-dissolved in NaOH (1 M) and re-precipitated in HCl (1 M),Obtained a brownish yellow PTA (0.12 g, 54%).
Reference： [1]Patent: CN110694074,2020,A .Location in patent: Paragraph 0025
  • 14
  • (1E,4E)-1-(4-(2-bromoethoxy)phenyl)-5-(4-methylphenyl)pent-1,4-diene-3-one [ No CAS ]
  • [ 6112-76-1 ]
  • (1E,4E)-1-(4-(2-(9H-purin-6-ylthio)ethoxy)phenyl)-5-(4-methylphenyl)penta-1,4-dien-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
54.5% Add to 25mL round bottom three-necked flask<strong>[6112-76-1]6-<strong>[6112-76-1]mercaptopurine</strong></strong> 0.09 g (0.59 mmol),After dissolving with DMF,Add 0.04 g (0.65 mmol) of potassium hydroxide solid,Stir for 1 hour at room temperature,When white milk appears,Take a certain amount of replacement(1E, 4E) -1- (4- (2-bromoethoxy) phenyl) -5- (4-methylphenyl) pent-1,4-diene-3-one 0.2 g (0.54 mmol )Join in,Rise to 40 C,The reaction is completed in about 2.5 hours.The reaction is almost complete,Cool to room temperature,Add saturated saline and Yellow floes appear,Continue adding distilled water and it,After stirring at room temperature for several hours,filter,Washing with dichloromethane, 0.11 g of the target compound was obtained as a yellow powder,Yield: 54.5%,
Reference： [1]Patent: CN104628726,2016,B .Location in patent: Paragraph 0057; 0066; 0067
  • 15
  • [ 87-42-3 ]
  • [ 17356-08-0 ]
  • [ 6112-76-1 ]
YieldReaction ConditionsOperation in experiment
83.28% With formic acid; In ethanol; at 78 - 80℃; for 1h; dd to a 50 mL three-necked flask6-chloropurine 5.00g (32.35mmol)And thiourea 2.95g (38.82mmol),Thiolation using absolute ethanol as solvent,Use formic acid as a catalyst to raise the temperature to 78 80 and reflux for 1 h. The reaction is complete.Add the system to a saturated aqueous sodium hydroxide solution,And gradually add glacial acetic acid,White floes appear,Add an appropriate amount of distilled water,After stirring for 1 to 2 hours, a pale yellow powdery substance was obtained after filtering.Dried to obtain 4.1g of light yellow powder,The yield was 83.28%
Reference： [1]Patent: CN104628726,2016,B .Location in patent: Paragraph 0057; 0058; 0059

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