ATT.gifJMOL view

Name: 6-aza-2-thiothymine
Common Names: ATT
IUPAC Name: 6-methyl-3-thioxo-2H-1,2,4-triazin-5-one

CAS RN: 615-76-9
SMILES: O=C1\C(=N/NC(=S)N1)C
InChI=1/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey: NKOPQOSBROLOFP-UHFFFAOYAI

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.1061203.html

Molecular Formula: C4H5N3OS
Molecular Weight (average): 143.167
Molecular Weight (monisotopic): 143.0153
Melting point: 218-221°C
LogP (ACD v5.0 logD calculated): -1.46 +/- 0.64
pKa (ACD v5.0 pKa calculated): 6.31 +/-0.40 (N-4-H)
Proton affinity [1]:
Sodium affinity [2]:
Vapor pressure (ACD calculated): 1.42E-05 mmHg at 25°C

Spectral Information:
IR spectrum ATR 1 cm-1 resolution
UV spectrum in MeOH 1 nm resolution in methanol
UV spectrum in CH3CN 1 nm resolution in acetonitrile
UV spectrum 1 nm resolution in acetonitrile
SS-UV spectrum 1 nm resolution solid state diffuse reflectance measurement
337nm MALDI-TOF spectrum Positive ion spectrum from Bruker Reflex III
355nm MALDI-TOF spectrum Positive ion spectrum from Bruker Ultraflex TOF/TOF
355nm MALDI-TOF spectrum Negative ion spectrum from Bruker Ultraflex TOF/TOF

Sample Info:
Aldrich PN: 275514 lot #: 04415PD

Notes:

References:
[1] Mirza, S.P.; Raju, N.P.; Vairamani, M., Estimation of the Proton Affinity Values of Fifteen MALDI Matrices under Electrospray Ionization Conditions using the Kinetic Method, J. Amer. Soc. Mass Spectrom., 2004, 15, 431-5, DOI: 10.1016/j.jasms.2003.12.001
[2] Zhang, J., Knochenmuss, R., Stevenson, E., Zenobi, R., The gas-phase sodium basicities of common matrix-assisted laser desorption/ionization matrices, International Journal of Mass Spectrometry, 2002, 213, 237–250, DOI: S1387-3806(01)00542-5