4-AMINO-6-HYDROXY-2-MERCAPTO-5-NITROSOPYRIMIDINE

The 4(1H)-Pyrimidinone,6-amino-2,3-dihydro-5-nitroso-2-thioxo- with CAS registry number of 1672-48-6 is also known as 4-Pyrimidinol, 6-amino-2-mercapto-5-nitroso-. The IUPAC name is 6-Amino-5-nitroso-2-sulfanylidene-1H-pyrimidin-4-one. It belongs to product categories of Pyridines, Pyrimidines, Purines and Pteredines. Its EINECS registry number is 216-807-8. In addition, the formula is C₄H₄N₄O₂S and the molecular weight is 172.17. Besides, it is a orange-brown powder and it is used as a pyrimidine with the ability to form complexes with heavy metal ions.

Physical properties about 4(1H)-Pyrimidinone,6-amino-2,3-dihydro-5-nitroso-2-thioxo- are: (1)ACD/LogP: -0.62; (2)ACD/LogD (pH 5.5): -0.71; (3)ACD/LogD (pH 7.4): -1.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.97; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.904; (12)Molar Refractivity: 38.53 cm³; (13)Molar Volume: 82.5 cm³; (14)Surface Tension: 99.4 dyne/cm; (15)Density: 2.08 g/cm³; (16)Flash Point: 265.7 °C; (17)Enthalpy of Vaporization: 81.73 kJ/mol; (18)Boiling Point: 515.6 °C at 760 mmHg; (19)Vapour Pressure: 2.97E-11 mmHg at 25 °C.

Preparation of 4(1H)-Pyrimidinone,6-amino-2,3-dihydro-5-nitroso-2-thioxo-: it is prepared by reaction of (7-amino-3-hydroxy-5-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-yl)-acetic acid ethyl ester. The reaction needs reagent NaNO₂ and solvent aq. HCl at 0 °C for 15 hours and then at room temperature for 5 hours. The yield is about 58%.

You can still convert the following datas into molecular structure:
1. SMILES: S=C1NC(/N)=C(/N=O)C(=O)N1
2. InChI: InChI=1/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)
3. InChIKey: UOWCFGBLAMCSFY-UHFFFAOYAN
4. Std. InChI: InChI=1S/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)
5. Std. InChIKey: UOWCFGBLAMCSFY-UHFFFAOYSA-N