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CAS No.: | 605-23-2 |
---|---|
Name: | THYMINE-BETA-D-ARABINOFURANOSIDE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C10H14N2O6 |
Molecular Weight: | 258.231 |
Synonyms: | Thymine,1-b-D-arabinofuranosyl-(6CI,7CI,8CI);1-b-DArabinofuranosylthymine;1-b-D-Arabinofuranosylthymine;5-Methylarabinosyluracil;Ara-T;Arabinosylthymine;NSC 68929;Spongothymidin;Spongothymidine;Thyminearabinoside; |
EINECS: | 210-083-7 |
Density: | 1.576g/cm3 |
PSA: | 124.78000 |
LogP: | -2.54350 |
O-2,2'-cyclo-5-methyluridine
thymine arabinoside
Conditions | Yield |
---|---|
With ammonium hydroxide at 70℃; for 14h; | 100% |
With sodium hydroxide at 22℃; for 2h; Rate constant; | |
With sodium hydroxide at 37℃; |
5-(p-tolylthiomethyl)-1-β-D-arabinofuranosyluracil
thymine arabinoside
Conditions | Yield |
---|---|
With nickel In ethanol Heating; | 66% |
A
5'-O-tert-butyldiphenylsilyl-O2-2'-anhydro-5-methyluridine
C
thymine arabinoside
Conditions | Yield |
---|---|
With potassium hydroxide In 1,4-dioxane; water at 20℃; for 0.333333h; Hydrolysis; Alkaline hydrolysis; | A 65% B 25% C n/a |
Conditions | Yield |
---|---|
With bis(phenyl) carbonate; copper; sodium hydrogencarbonate In N,N-dimethyl-formamide at 140 - 150℃; for 45h; | 50% |
With hydrogenchloride; O-acetylsalicyloyl chloride 1.) nitromethane, 20 deg C, 15 h, 2.) water, dioxane, 100 deg C, 2.5 h; Yield given. Multistep reaction; | |
With hydrogenchloride; O-acetylsalicyloyl chloride 2.) water, dioxane; Yield given. Multistep reaction; | |
Multi-step reaction with 2 steps 1: pyridine 2: aufeinanderfolgende Behandlung des Reaktionsprodukts mit methanol.NH3 und mit wss.H2SO4 View Scheme |
Conditions | Yield |
---|---|
With potassium tert-butylate In tert-butyl alcohol at 25℃; for 20h; | A 32% B 14% |
methanesulfonyl chloride
1-(5'-O-trityl-β-D-ribofuranosyl)thymine
thymine arabinoside
Conditions | Yield |
---|---|
aufeinanderfolgende Behandlung des Reaktionsprodukts mit methanol.NH3 und mit wss.H2SO4; |
trimethylaluminum
1-((2R,3S,4R,5R)-3,4-Bis-trimethylsilanyloxy-5-trimethylsilanyloxymethyl-tetrahydro-furan-2-yl)-5-bromo-4-trimethylsilanyloxy-1H-pyrimidin-2-one
thymine arabinoside
Conditions | Yield |
---|---|
With water; ammonium chloride; triphenylphosphine 1) THF, reflux, 12 h, 2) MeOH, reflux, 3 h; Yield given. Multistep reaction; |
trimethylaluminum
1-((2R,3S,4R,5R)-3,4-Bis-trimethylsilanyloxy-5-trimethylsilanyloxymethyl-tetrahydro-furan-2-yl)-5-iodo-4-trimethylsilanyloxy-1H-pyrimidin-2-one
thymine arabinoside
Conditions | Yield |
---|---|
With water; ammonium chloride; triphenylphosphine 1) THF, reflux, 24 h, 2) MeOH, reflux, 3 h; Yield given. Multistep reaction; |
β-D-arabinofuranose
thymine arabinoside
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 96 percent 2: 95 percent / N,N-dimethyl-acetamide / Ambient temperature 3: 32 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 20 h / 25 °C 4: 100 percent / aq. ammonia / 14 h / 70 °C View Scheme | |
Multi-step reaction with 3 steps 1: 96 percent 2: 95 percent / N,N-dimethyl-acetamide / Ambient temperature 3: 14 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 20 h / 25 °C View Scheme |
2-amino-β-D-arabinofurano[1',2':4,5]-oxazoline
thymine arabinoside
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 95 percent / N,N-dimethyl-acetamide / Ambient temperature 2: 32 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 20 h / 25 °C 3: 100 percent / aq. ammonia / 14 h / 70 °C View Scheme | |
Multi-step reaction with 2 steps 1: 95 percent / N,N-dimethyl-acetamide / Ambient temperature 2: 14 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 20 h / 25 °C View Scheme |
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The Thymine 1-beta-D-arabinofuranoside, with CAS registry number 605-23-2, has the systematic name of 1-(β-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione. And the chemical formula of this chemical is C10H14N2O6. This chemical should be stored at the temperature of 2-8°C. What's more, its EINECS is 210-083-7.
Physical properties of Thymine 1-beta-D-arabinofuranoside: (1)ACD/LogP: -1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -1.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.63; (8)ACD/KOC (pH 7.4): 6.51; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.54 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 57.43 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 22.76×10-24cm3; (17)Surface Tension: 75.9 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](O)[C@@H]2O)CO
(2)InChI: InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(3)InChIKey: DWRXFEITVBNRMK-JAGXHNFQBG
(4)Std. InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(5)Std. InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 10gm/kg (10000mg/kg) | Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980. | |
mouse | LD50 | intravenous | > 200mg/kg (200mg/kg) | Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980. | |
mouse | LD50 | oral | > 15gm/kg (15000mg/kg) | Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980. | |
mouse | LD50 | subcutaneous | 7500mg/kg (7500mg/kg) | Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980. |