(5-Hydroxy-4,6-Dimethylpyridin-3-Yl)Methyl Phosphate

Synopsis, Chemistry

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(5-Hydroxy-4,6-Dimethylpyridin-3-Yl)Methyl Phosphate

Also known as: 8059-24-3, Vitamin b 6, Vitamin b6,(s), Einecs 232-503-8, Akos015891944, Ft-0636608

Molecular Formula

C₈H₁₀NO₅P-₂

Molecular Weight

231.14 g/mol

InChI Key

RBCOYOYDYNXAFA-UHFFFAOYSA-L

VITAMIN B 6 refers to several PICOLINES (especially PYRIDOXINE; PYRIDOXAL; and PYRIDOXAMINE) that are efficiently converted by the body to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, and aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into PYRIDOXAMINE phosphate. Although pyridoxine and Vitamin B 6 are still frequently used as synonyms, especially by medical researchers, this practice is erroneous and sometimes misleading (EE Snell; Ann NY Acad Sci, vol 585 pg 1, 1990). Most of vitamin B6 is eventually degraded to PYRIDOXIC ACID and excreted in the urine.

1 2D Structure

(5-Hydroxy-4,6-Dimethylpyridin-3-Yl)Methyl Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate

2.1.2 InChI

InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2

2.1.3 InChI Key

RBCOYOYDYNXAFA-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC1=C(C(=NC=C1COP(=O)([O-])[O-])C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Vitamin B 6

2. Vitamin B6

2.2.2 Depositor-Supplied Synonyms

1. 8059-24-3

2. Vitamin B 6

3. Vitamin B6,(s)

4. Einecs 232-503-8

5. Akos015891944

6. Ft-0636608

7. A19429

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀NO₅P-₂
Molecular Weight	231.14 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	231.02965942 g/mol
Monoisotopic Mass	231.02965942 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	15
Formal Charge	-2
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1