ISOXANTHOPTERIN

The 4,7(3H,8H)-Pteridinedione,2-amino-, with the CAS registry number 529-69-1, is also known as 2-Amino-4,7(1H,8H)-pteridinedione. It belongs to the product category of Piperidine. Its EINECS registry number is 208-469-5. This chemical's molecular formula is C₆H₅N₅O₂ and molecular weight is 179.14. What's more, its IUPAC name is called 2-Amino-1,8-dihydropteridine-4,7-dione. This chemical can be prepared by 4-Hydroxy-2,4,5-triaminopyrimidine with 6-Hydroxy-2,4,5-triaminopyrimidine. It is used in biochemical research.

Physical properties about 4,7(3H,8H)-Pteridinedione,2-amino- are: (1)ACD/LogP: -2.392; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.62; (4)ACD/LogD (pH 7.4): -2.40; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.18; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 108.94 Å²; (13)Index of Refraction: 1.992; (14)Molar Refractivity: 40.929 cm³; (15)Molar Volume: 82.311 cm³; (16)Polarizability: 16.226×10^-24cm³; (17)Surface Tension: 122.717dyne/cm; (18)Density: 2.176 g/cm³; (19)Flash Point: 369 °C; (20)Enthalpy of Vaporization: 104.28 kJ/mol; (21)Boiling Point: 686.5 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-19 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1NC=2N/C(=N\C(=O)C=2/N=C/1)N
(2) InChI: InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
(3) InChIKey: GLKCOBIIZKYKFN-UHFFFAOYSA-N