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Sigma-Aldrich

2-Thiocytosine

97%

Synonym(s):

4-Amino-2-mercaptopyrimidine, 4-Amino-2-thiopyrimidine

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About This Item

Empirical Formula (Hill Notation):
C4H5N3S
CAS Number:
333-49-3
Molecular Weight:
127.17
Beilstein/REAXYS Number:
112435
EC Number:
206-374-3
MDL number:
MFCD00057341
UNSPSC Code:
12352100
PubChem Substance ID:
329752415
NACRES:
NA.22

Quality Level

100

assay

97%

mp

285-290 °C (dec.) (lit.)

SMILES string

NC1=NC(=S)NC=C1

InChI

1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

InChI key

DCPSTSVLRXOYGS-UHFFFAOYSA-N

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General description

2-Thiocytosine is a potential antileukemic and anticancer agent. 2-Thiocytosine in solid state has been investigated by (1)H-(14)N NMR-NQR double resonance (NQDR) spectroscopy and theoretically by the quantum theory of atoms in molecules (QTAIM)/density functional theory (DFT).

Application

2-Thiocytosine has been used to investigate the reactions involved in hole transfer (HT) in X-irradiated doped cytosine monohydrate.

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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André Krivokapić et al.
The journal of physical chemistry. A, 112(16), 3597-3606 (2008-03-18)
Following exposure to X-irradiation at low temperatures, the main reactions taking place in single crystals of cytosine monohydrate doped with minute amounts of 2-thiocytosine are hole transfer (HT) from the electron-loss centers to the dopant and recombination of oxidation and
Sebastian Mai et al.
The journal of physical chemistry. B, 121(20), 5187-5196 (2017-04-30)
The solvatochromic effects of six different solvents on the UV absorption spectrum of 2-thiocytosine have been studied by a combination of experimental and theoretical techniques. The steady-state absorption spectra show significant shifts of the absorption bands, where in more polar
H Rostkowska et al.
Biochimica et biophysica acta, 1172(3), 239-246 (1993-03-20)
2-Thiocytosine (s2Cyt) and 5-fluoro-2-thiocytosine (f5s2Cyt) were studied by means of IR spectroscopy under different environmental conditions: isolated in low-temperature inert gas matrices, associated in thin amorphous and polycrystalline films. The compounds isolated in matrices were only very slightly influenced by
Determination of thiocytosine using its enhancement effect on the copper anodic stripping wave.
R B Diez-Caballero et al.
The Analyst, 113(7), 1047-1050 (1988-07-01)
Jolanta N Latosińska et al.
Journal of molecular modeling, 18(1), 11-26 (2011-03-30)
A potential antileukemic and anticancer agent, 2-thiocytosine (2-TC), has been studied experimentally in the solid state by (1)H-(14)N NMR-NQR double resonance (NQDR) and theoretically by the quantum theory of atoms in molecules (QTAIM)/density functional theory (DFT). Eighteen resonance frequencies on
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