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COA NMR CNMR HPLC LC-MS

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Product Details of [ 17495-12-4 ]

CAS No. :	17495-12-4	MDL No. :	MFCD04145136
Formula :	C₁₂H₁₁N₅O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	241.25	Pubchem ID :	-
Synonyms :

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Application In Synthesis of [ 17495-12-4 ]

* 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.

Upstream synthesis route of [ 17495-12-4 ]
Downstream synthetic route of [ 17495-12-4 ]

[ 17495-12-4 ] Synthesis Path-Upstream 1~1

1
[ 17495-12-4 ]
[ 104227-87-4 ]

Reference： [1] Synthesis, 2004, # 12, p. 2026 - 2034

Yield	Reaction Conditions	Operation in experiment
85%	Stage #1: benzyl bromide; GUANOSINE In dimethyl sulfoxide at 20℃; for 24h; Stage #2: With hydrogenchloride In dimethyl sulfoxide at 70℃; for 2h;
	In dimethyl sulfoxide at 20℃; for 4h;
	Stage #1: benzyl bromide; GUANOSINE In dimethyl sulfoxide at 50℃; for 3h; Stage #2: With hydrogenchloride In dimethyl sulfoxide at 20 - 70℃; for 5h;	5.16 Intermediate 5.16 To a mixture of 2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro- furan-2-yl)-1 ,9-dihydro-purin-6-one (50.0 g, 177 mmol) in DMSO (133 mL) bromomethyl-benzene (25.2 mL, 212 mmol) was added dropwise. The resulting mixture was stirred for 3 h at 50 °C. The mixture was cooled to rt and HCI solution (4 mol/l, 102 mL, 406 mmol) was added dropwise. The mixture was stirred for 5 h at 70 °C, then at rt overnight. The obtained precipitate was filtered, washed with cold MeOH and dried to obtain the product.MS (ESI+): (M+H)+242HPLC: RT = 0.28 min, Method D

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 90 percent / 2 h / 135 - 145 °C 2: 53 percent / H₂ / Pd/C / ethanol / 75 - 80 °C

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
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Code	Phrase
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P411
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P413
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

41.8 g	In dimethyl sulfoxide at 50℃; for 4h;	Intermediate 20.1 To a mixture of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yI]-6,9-dihydro-1 H-purin-6-one (60 g, 211.8 mmol) in DMSO (160 ml, 2.25 mol)(bromomethyl)benzene (30.2 ml, 254.2 mmol) was added dropwise and the mixture wasstirred 4 h at 50°C. The mixture was cooled and HCI (4 mol/l, 122 mL, 487.2 mmol) wasadded dropwise and the mixture was stirred 2h at 70°C. The mixture was cooled,filtered, washed with MeOH and dried to obtain 41.8 g of the product.MS (ESI): (M+H) 242HPLC: RT = 0.28 mm, Method D
	Multi-step reaction with 2 steps 1: dimethyl sulfoxide / 24 h / 20 - 70 °C 2: hydrogenchloride / dimethyl sulfoxide; lithium hydroxide monohydrate / 2 h / 70 °C

[ CAS No. 17495-12-4 ] {[proInfo.proName]}

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[ 17495-12-4 ] Synthesis Path-Upstream 1~1

[ 17495-12-4 ] Synthesis Path-Downstream 1~6

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