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| CAS No.: | 65-71-4 |
|---|---|
| Name: | Thymine |
| Molecular Structure: | |
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| Formula: | C5H6N2O2 |
| Molecular Weight: | 126.115 |
| Synonyms: | Thymine(8CI);2,4-Dihydroxy-5-methylpyrimidine;4-Hydroxy-5-methylpyrimidin-2(1H)-one;5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;5-Methyl-2,4(1H,3H)-pyrimidinedione;5-Methyl-2,4-dihydroxypyrimidine;5-Methylpyrimidine-2,4-dione;5-Methyluracil;NSC 14705;NSC 168663;2,4(1H,3H)-Pyrimidinedione, 5-methyl-;2,4-pyrimidinediol, 5-methyl-;4-Hydroxy-5-methylpyrimidin-2(1H)-one; |
| EINECS: | 200-616-1 |
| Density: | 1.227 g/cm3 |
| Melting Point: | 316 °C |
| Boiling Point: | 403.8°C at 760 mmHg |
| Flash Point: | 198oC |
| Solubility: | Soluble in hot water. Slightly soluble in alcohol. |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 65.72000 |
| LogP: | -0.62840 |
- 81281-59-67-Benzylideneaminotheophylline
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
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- 99170-93-1N-Methyl-2-oxazolamine
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With sodium hydroxide; methyloxirane In water at 20℃; | 100% |
| With iodosylbenzene In acetone for 15h; Ambient temperature; | 65% |
| Conditions | Yield |
|---|---|
| Stage #1: thymidine With magnesium(II) chloride hexahydrate; E. coli thymidine phosphorylase In aq. phosphate buffer at 40℃; for 120h; pH=7.0; Stage #2: With ammonium hydroxide; barium(II) acetate In aq. phosphate buffer at 4℃; pH=8.0; | A 93% B n/a |
| Conditions | Yield |
|---|---|
| With copper(II) sulfate; ascorbic acid In water for 0.0833333h; Ambient temperature; | 92.9% |
| With sodium formate; iron(II) sulfate In water Irradiation; |
| Conditions | Yield |
|---|---|
| With acetic acid at 120℃; | 87% |
- 30516-87-1
3'-azido-2',3'-deoxythymidine
- 65-71-4
thymin
| Conditions | Yield |
|---|---|
| With iodine; hypophosphorous acid; acetic acid for 12h; Heating; | 81% |
- 15981-91-6
2-amino-5-methylpyrimidin-4-one
- 65-71-4
thymin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium nitrite In water at 70℃; for 8h; | 80% |
| Conditions | Yield |
|---|---|
| With 4-phenylnaphthalene-1,2-dione In water; dimethyl sulfoxide at 140℃; for 48h; | 71% |
| With water at 95℃; Rate constant; pH 1.14; further pH (4.58); | |
| With Escherichia coli K12 D314A cytosine deaminase In aq. buffer at 30℃; pH=7.5; Kinetics; Temperature; Reagent/catalyst; Concentration; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| Stage #1: 2,2'-anhydro-5-methyluridine; 2-methoxy-ethanol With tris(2-methoxyethyl)borate; sodium hydrogencarbonate at 130℃; under 760.051 Torr; for 21h; Argon atmosphere; Stage #2: With water for 0.5h; Heating / reflux; | A n/a B n/a C 69.4% |
- 22423-26-3
O-2,2'-cyclo-5-methyluridine
- 14983-42-7
tris(2-methoxyethyl)borate
B
- 65-71-4
thymin
C
- 163759-49-7
2'-O-(2-methoxyethyl)-5-methyluridine
| Conditions | Yield |
|---|---|
| Stage #1: O-2,2'-cyclo-5-methyluridine; tris(2-methoxyethyl)borate; sodium hydrogencarbonate In 2-methoxy-ethanol at 130℃; for 21h; Stage #2: With water for 0.5h; Heating / reflux; | A n/a B n/a C 69.4% |
| Stage #1: O-2,2'-cyclo-5-methyluridine; tris(2-methoxyethyl)borate; sodium hydrogencarbonate In 2-methoxy-ethanol at 130℃; for 21h; Stage #2: With water for 0.5h; Heating / reflux; | A n/a B n/a C 69.4% |
- 56070-42-9
(2R,3S,5R)-2-(((tert-butyldimethylsilyl)oxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl acetate
- 100-51-6
benzyl alcohol
A
- 53172-91-1
(benzyloxy)(tert-butyl)dimethylsilane
B
- 21090-30-2
3'-O-acetylthymidine
C
- 65-71-4
thymin
D
- 50-89-5
thymidine
| Conditions | Yield |
|---|---|
| With copper(II) sulfate In xylene for 2h; Heating; | A n/a B 69% C n/a D n/a |
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Specification
The Thymine, with the CAS registry number 65-71-4 and EINECS registry number 200-616-1, has the systematic name of 5-methylpyrimidine-2,4(1H,3H)-dione. The molecular formula of this chemical is C5H6N2O2. It is a kind of white crystalline powder, and belongs to the following product categories: Pyridines, Pyrimidines, Purines and Pteredines; Pyridine; Heterocyclic Compounds;Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Nucleic acids.
The Thymine is one of the four nucleobases in the nucleic acid of DNA. In RNA, thymine is replaced with uracil in most cases. In DNA, thymine (T) binds to adenine (A) via two hydrogen bonds, thus stabilizing the nucleic acid structures. And it is often used as immunopotentiator to treat immunodeficiency disorder, such as thymic hypoplasia and ataxia telangiectasia.
The physical properties of Thymine are as following: (1)# of Rule of 5 Violations: 0 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 10.93; (5)ACD/KOC (pH 7.4): 10.419; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 58.2 Å2; (10)Index of Refraction: 1.49; (11)Molar Refractivity: 29.712 cm3; (12)Molar Volume: 102.793 cm3; (13)Polarizability: 11.779×10-24cm3; (14)Surface Tension: 35.741 dyne/cm; (15)Density: 1.227 g/cm3.
Preparation of Thymine: This chemical can be prepared by 5-bromo-6-hydroxy-5-methyl-dihydro-pyrimidine-2,4-dione. The reaction will need reagents CuSO4 and ascorbic acid, and the solvent H2O. The reaction time is 5 minutes with ambient temperature, and the yield is about 92.9%.
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Uses of Thymine: It can react with piperidine and formaldehyde to produce 5-methyl-1,3-bis-piperidin-1-ylmethyl-1H-pyrimidine-2,4-dione. This reaction will need solvent ethanol. The reaction time is 2 hours with heating, and the yield is about 90%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust and then try to avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c[nH]c(=O)[nH]c1=O
(2)InChI: InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
(3)InChIKey: RWQNBRDOKXIBIV-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 3500mg/kg (3500mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 44, Pg. 56, 1955. | |
| mouse | LDLo | intraperitoneal | 1gm/kg (1000mg/kg) | Annals of the New York Academy of Sciences. Vol. 60, Pg. 251, 1954. |