M7636
1-Methylthymine
Synonym(s):
1-MethylH, 1MT, 2,4-Dihydroxy-1,5-dimethylpyrimidine
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About This Item
Empirical Formula (Hill Notation):
C6H8N2O2
CAS Number:
Molecular Weight:
140.14
NACRES:
NA.51
PubChem Substance ID:
UNSPSC Code:
41106305
MDL number:
Assay:
≥98% (HPLC)
Form:
powder
Solubility:
methanol: 10 mg/mL, clear to very slightly hazy, colorless to very faintly yellow
Storage temp.:
2-8°C
InChI
1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
SMILES string
CN1C=C(C)C(=O)NC1=O
InChI key
GKMIDMKPBOUSBQ-UHFFFAOYSA-N
assay
≥98% (HPLC)
form
powder
solubility
methanol: 10 mg/mL, clear to very slightly hazy, colorless to very faintly yellow
storage temp.
2-8°C
Application
1-Methylthymine (1MT) is used in studies of electronic and vibrational spectra, tautomer stabilization using PtII complexes, the "dark state" of isolated 1MT, and AT-analog base pairing.
Storage Class
13 - Non Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
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T Ito et al.
International journal of radiation biology, 76(5), 683-692 (2000-06-24)
The nucleophilic addition properties of carbon dioxide radical anion (CO2*-) towards N1-substituted thymine derivatives in aqueous solution is studied for comparison with their one-electron reducing reactivity. N2O-Saturated aqueous solutions of 1-methylthymine, 1,3-dimethylthymine, and thymidylyl(3'-->5')-thymidine containing excess formate ions were gamma-irradiated
José Ruiz et al.
Inorganic chemistry, 45(16), 6347-6360 (2006-08-02)
Pd(II) and Pt(II) complexes with the anions of the model nucleobases 1-methylthymine (1-MethyH), 1-methyluracil (1-MeuraH), and 1-methylcytosine (1-MecytH) of the types [Pd(dmba)(mu-L)]2 [dmba = N,C-chelating 2-((dimethylamino)methyl)phenyl; L = 1-Methy, 1-Meura or 1-Mecyt] and [M(dmba)(L)(L')] [L = 1-Methy or 1-Meura; L'
E Sagstuen et al.
Radiation research, 146(4), 425-435 (1996-10-01)
Single crystals of the complex 1-methylthymine.9-methyl-adenine were X -irradiated at 10 and at 65 K and studied in the temperature range 10 to 290 K using K-band EPR, ENDOR and field-swept ENDOR (FSE) techniques. The EPR and ENDOR spectra are
Mihajlo Etinski et al.
The journal of physical chemistry. A, 113(43), 11809-11816 (2009-08-13)
The ground and low-lying excited states of the pyrimidine nucleo bases uracil, thymine, and 1-methylthymine have been characterized using ab initio coupled-cluster with approximate doubles (CC2) and a combination of density functional theory (DFT) and semiempirical multireference configuration interaction (MRCI)
Petr Jurecka et al.
Journal of the American Chemical Society, 125(50), 15608-15613 (2003-12-11)
Planar H-bonded and stacked structures of guanine...cytosine (G.C), adenine...thymine (A...T), 9-methylguanine...1-methylcytosine (mG...mC), and 9-methyladenine...1-methylthymine (mA...mT) were optimized at the RI-MP2 level using the TZVPP ([5s3p2d1f/3s2p1d]) basis set. Planar H-bonded structures of G...C, mG...mC, and A...T correspond to the Watson-Crick (WC)
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