79650-37-6Relevant academic research and scientific papers
The Structure of a Degradation Product of 2-Mercaptopurine: 5-Amino-2-thiocytosine Dihydrochloride Dihydrate
Sagstuen, Einar,Nordenson, Svein
, p. 1777 - 1779 (1981)
C4H8N4S2+*2Cl-*2H2O (Mr=251.136) is orthorhombic, P212121, with a=6.2236 (7), b=10.8285 (10), c=15.3729 (14) Angstroem (V=1036.0 Angstroem3), Z=4, dc=1.610, do(flotation)=1.62 Mg m-3.Full-matrix least-squares refinement using 2507 observed reflections 3?(I) with 2θw=0.029 and S=1.4.Average e.s.d.'s in bonding are 0.0018 Angstroem and 0.12 deg (non-hydrogen atoms) except for values involving S, for which they are 0.0014 Angstroem and 0.11 deg.The molecular structure of the cytosine moiety is very similar to that of cytosine hydrochloride .The crystal structure consists of an extensive three-dimensional hydrogen-bonding network, with chains of 5-amino-2-thiocytosine molecules along the direction linked through hydrogen bonds to the two Cl- ions and one of the water molecules.Two of the H atoms of the -NH3+ group are involved in bifurcated hydrogen bonds.
