5,5'-Dihydroxy-[5,5'-Bipyrimidine]-2,2',4,4',6,6'(1H,1'H,3H,3'H,5H,5'H)-Hexone
[CAS# 76-24-4]

Identification

• Name: 5,5'-Dihydroxy-[5,5'-Bipyrimidine]-2,2',4,4',6,6'(1H,1'H,3H,3'H,5H,5'H)-Hexone
• Synonyms: 5-Hydroxy-5-(5-Hydroxy-2,4,6-Trioxo-Hexahydropyrimidin-5-Yl)Hexahydropyrimidine-2,4,6-Trione; 5-Hydroxy-5-(5-Hydroxy-2,4,6-Trioxo-5-Hexahydropyrimidinyl)Hexahydropyrimidine-2,4,6-Trione; 5-Hydroxy-5-(5-Hydroxy-2,4,6-Triketo-Hexahydropyrimidin-5-Yl)Barbituric Acid
• Molecular Formula: C₈H₆N₄O₈
• Molecular Weight: 286.16
• CAS Registry Number: 76-24-4
• EINECS: 200-947-1
• SMILES: O=C1NC(NC(C1(C2(C(NC(NC2=O)=O)=O)O)O)=O)=O
• InChI: 1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)
• InChIKey: IWDDXZKCDHOOSF-UHFFFAOYSA-N

Properties

• Density: 2.0±0.1g/cm³ (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493