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M7636

1-Methylthymine

Name: 1-Methylthymine
Brand: SIGMA

别名:

1-MethylH, 1MT, 2,4-Dihydroxy-1,5-dimethylpyrimidine

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关于此项目

经验公式（希尔记法）:

C₆H₈N₂O₂

化学文摘社编号:

4160-72-9

分子量:

140.14

NACRES:

NA.51

PubChem Substance ID:

24897172

UNSPSC Code:

41106305

MDL number:

MFCD00047494

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

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属性

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

SMILES string

CN1C=C(C)C(=O)NC1=O

InChI

1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)

InChI key

GKMIDMKPBOUSBQ-UHFFFAOYSA-N

说明

Application

1-Methylthymine (1MT) is used in studies of electronic and vibrational spectra, tautomer stabilization using Pt^II complexes, the "dark state" of isolated 1MT, and AT-analog base pairing.

存储类别

13 - Non Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

历史批次信息供参考:

分析证书(COA)

Lot/Batch Number

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Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.

Tushar van der Wijst et al.

Chemistry (Weinheim an der Bergstrasse, Germany), 15(1), 209-218 (2008-12-06)

We have computationally explored how the relative stabilities of 1-methyluracil (1-MeUH) tautomers can be tuned through coordination of these tautomers to Pt(II) complexes with a particular set of ligands. This has been done using density functional theory at the BP86/TZ2P

True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.

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)

Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine.

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)

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全球贸易项目编号

货号	GTIN
M7636-1G	04061826691762