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[ CAS No. 4016-63-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4016-63-1
Chemical Structure| 4016-63-1
Structure of 4016-63-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4016-63-1 ]

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Product Details of [ 4016-63-1 ]

CAS No. :4016-63-1 MDL No. :MFCD00037985
Formula : C10H12BrN5O5 Boiling Point : -
Linear Structure Formula :C5H3BrN5O(CHCHOHCHOHCHCH2OHO) InChI Key :ASUCSHXLTWZYBA-UMMCILCDSA-N
M.W : 362.14 Pubchem ID :135465599
Synonyms :
2-Amino-8-bromo-6-hydroxypurine riboside;NSC 174257;NSC 79211
Chemical Name :2-Amino-8-bromo-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one

Calculated chemistry of [ 4016-63-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 73.2
TPSA : 159.51 ?2

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) : -9.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -0.87
Log Po/w (WLOGP) : -2.24
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : -1.53
Consensus Log Po/w : -1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 6.86 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 3.64 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.3
Solubility : 181.0 mg/ml ; 0.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.04

Safety of [ 4016-63-1 ]

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 [ 4016-63-1 ]

* 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 [ 4016-63-1 ]

[ 4016-63-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 108-24-7 ]
  • [ 4016-63-1 ]
  • [ 15717-45-0 ]
YieldReaction ConditionsOperation in experiment
85% With dmap; triethylamine; In acetonitrile; at 20℃; for 0.5h; Compound 13 (11.0 g, 30.4 mmol) and 4-dimethylaminopyridine (296.9 mg, 2.4 mmol) were dissolved in 100 mL acetonitrile. After slow addition of triethylamine (16.7 mL, 120.0 mmol) and Ac2O (10.0 mL, 106.3 mmol), the mixture continued to stir at room temperature for 30 min. The reaction was quenched by addition of 5 mL MeOH and then the solvent was evaporated in vacuo. The residue was recrystallized from the mixture of 2-propanol and water (v/v, 1:7) to afford 14 as white powder (12.6 g, 85percent), mp 192-196 °C; 1H NMR (400 MHz, CDCl3): delta 11.70 (1H, s), 6.57 (2H, s), 6.37 (1H, s), 6.02 (1H, d, J = 5.2 Hz), 5.96 (1H, d, J = 3.6 Hz), 4.50 (1H, m), 4.34 (2H, t, J = 6.4 Hz), 2.16 (3H, s), 2.14 (3H, s), 2.03 (3H, s). 13CNMR (100 MHz, CDCl3): delta 170.8, 169.6, 169.5, 157.6, 153.7, 152.3, 121.6, 117.7, 88.4, 79.7, 72.2, 70.4, 62.9, 20.7, 20.6, 20.5.
  • 2
  • [ 67-56-1 ]
  • [ 4016-63-1 ]
  • [ 7057-53-6 ]
  • 3
  • [ 20907-32-8 ]
  • [ 4016-63-1 ]
  • [ 126138-81-6 ]
  • 5
  • [ 51688-22-3 ]
  • [ 4016-63-1 ]
  • [ 96412-43-0 ]
  • 6
  • [ 4016-63-1 ]
  • [ 124-40-3 ]
  • [ 7057-52-5 ]
  • 7
  • [ 4016-63-1 ]
  • [ 107-18-6 ]
  • [ 126138-81-6 ]
YieldReaction ConditionsOperation in experiment
51% To a solution of prop-2-en-1-ol (120 ml) in DMSO (160 mL, anhydrous) was added sodium hydride (1 lg, 276 mmol) in portions at 0 oC. The mixture was allowed to warm to 25°C with stirring for lh, and then 2-amino-8-bromo-9-((2R,3R,4S,5R)-3,4- dihydroxy-5 -(hydroxymethyl)-tetrahydrofuran-2-yl)- 1H-purin-6(911)-one was added. The mixture was stuffed for 0.5h and then heated to 60°C with stirring for 4 hours. Themixture was allowed to cooled to r.t. and then added to diethyl ether (2.5 L) to give a gray precipitate and purified by reverse phase biotage to give a white solid product(4.8g , 51percent).LC-MS: CP-0007023-020: (ES, nz/z): 340 [M+ Hj
  • 8
  • [ 4016-63-1 ]
  • [ 106-95-6 ]
  • [ 126092-30-6 ]
  • 9
  • [ 4016-63-1 ]
  • [ 106-95-6 ]
  • [ 137616-58-1 ]
  • 10
  • [ 4016-63-1 ]
  • [ 74-89-5 ]
  • [ 13389-05-4 ]
  • 12
  • [ 4016-63-1 ]
  • [ 22423-08-1 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; water; at 100℃; for 4h;Microwave irradiation; 8-Hydrazinoguanosine 3 was prepared following the described procedure[29] in 51% yield and under modified conditions using microwave irradiationin 75% yield. To a solution of hydrazine monohydrate (780 lL,10 mmol, 98% with 64 - 65% hydrazine) in the EtOH/H2O mixture(12.4 mL, 30:1 v/v) <strong>[4016-63-1]8-bromoguanosine</strong> 3 (362 mg, 1 mmol) was added and the suspension was stirred in a borosilicate glass vial at 100 C for 4 h in the microwave cavity. After cooling to 55 C obtained fluffy precipitate was filtered off under argon atmosphere and dried under vacuum protected from light to give 8-hydrazinoguanosine 3 (235.3 mg, 75%) as a light blue powder homogeneous by TLC: mp >237 C dec (lit.[29]>238 C dec;lit.[30]>240 C dec); Rf = 0.5 (CH2Cl2/MeOH 3:1); UV (MeOH): lambdamax/nm 261, log epsilon/dm3mol-1cm-1 3.61; IR (KBr) nu/cm-1: 3421 (s), 2920 (m), 1701(m), 1686 (m), 1678 (m), 1655 (m), 1637 (m), 1601 (m), 1578 (m), 1572(m), 1560 (m), 1555 (w), 1491 (w), 1458 (w), 1419 (w), 1126 (w), 1092 (w),1070 (w), 1041 (w); 1H NMR (DMSO-d6) delta/ppm: 11.00 (bs, 1H, NH-1), 7.31 (bs, 3H, NHNH2), 6.22 (bs, 2H, NH2), 5.70 (d, 1H, J 8.5 Hz, H-1'),5.60 (bs, 1H, OH-5'), 5.21 (bd, 1H, OH-2'(OH-3')), 5.01 (bs, 1H, OH-3'(OH-2')), 4.47 (m, 1 H, H-2'), 4.05 (m, 1 H, H-3'), 3.84 (m, 1 H, H-4'),3.59 (m, 2 H, H-5a', H-5b'); 13C NMR (DMSO-d6) delta/ppm: 155.7 (C-6),153.7 (C-2), 152.3 (C-4), 151.4 (C-8), 112.2 (C-5), 85.9 (C-1'), 85.1 (C-4'),70.7 (C-2'(C-3')), 70.2 (C-3'(C-2')), 61.1 (C-5'). The obtained compound isunstable exposed to air and light. Because of rapid decomposition in solution,crude product is used in the next synthetic step without furtherpurification.
  • 13
  • [ 4016-63-1 ]
  • [ 129662-42-6 ]
  • 14
  • [ 4016-63-1 ]
  • [ 13389-07-6 ]
  • 16
  • [ 4016-63-1 ]
  • [ 58-63-9 ]
  • 2-(8-guanosyl)inosine [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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