3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde

The Pyridoxal 5'-phosphate, with the CAS registry number 853645-22-4, is also known as 3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde. It belongs to the product categories of Other Cofactors; Vitamin B; Vitamin B6; Aldehydes and Substrates; Biochemicals and Reagents; Building Blocks; C8; Carbonyl Compounds; Chemical Synthesis; Cofactors; Enzymes; Inhibitors; Nutrition Research; Organic Building Blocks; Vitamins. Its EINECS registry number is 200-208-3. This chemical's molecular formula is C₈H₁₀NO₆P and molecular weight is 247.14. What's more, both its IUPAC name and systematic name are the same which is called (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate. It can be used as Enzyme cofactor and normal coenzyme form of Vitamin B6.

Physical properties about Pyridoxal 5'-phosphate are: (1)ACD/LogP: -1.921; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.34; (4)ACD/LogD (pH 7.4): -6.40; (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): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 126.76 Å²; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 54.409 cm³; (15)Molar Volume: 150.86 cm³; (16)Polarizability: 21.569×10^-24cm³; (17)Surface Tension: 87.337 dyne/cm; (18)Density: 1.638 g/cm³; (19)Flash Point: 295.952 °C; (20)Enthalpy of Vaporization: 89.393 kJ/mol; (21)Boiling Point: 565.746 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)OCc1cnc(c(O)c1C=O)C
(2) InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
(3) InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N