5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyldihydrogenphosphat

Pyridoxine 5'-phosphate

HCID 1055CAS 447-05-2

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Grundinformationen

Standard-SMILES: Cc1ncc(COP(=O)(O)O)c(CO)c1O
InChIKey: WHOMFKWHIQZTHY-UHFFFAOYSA-N
Summenformel: C8H12NO6P
Durchschnittliche Molmasse: 249,16 g/mol
Monoisotopische Masse: 249,04022373

Überblick

Pyridoxine 5'-phosphate is a vitamin B6 phosphate. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-).

Namen und Bezeichner

Bevorzugter Name: Pyridoxine 5'-phosphate
IUPAC: [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
Lokaler Name: 5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyldihydrogenphosphat
Englischer Name: Pyridoxol 5′-Phosphate
Summenformel: C8H12NO6P
Molmasse: 249.16

Namen und Synonyme

Pyridoxine phosphate447-05-2Pyridoxine 5-phosphatePYRIDOXINE 5'-PHOSPHATEpyridoxine-5'-phosphatePyridoxol 5'-phosphatePyridoxol 5-phosphatePyridoxyl-5-phosphate[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphateRG20W8WYLSDTXSID80196278NSC-83119

Weitere Namen anzeigen

Vitamin B6,P5PPyridoxine impurity 81Pyridoxol 5'-Phosphate >Pyridoxol 5'-Phosphate >90%Pyridoxine 5'-phosphoric acid5-Hydroxy-6-methylpyridine-3,4-dimethanol 3-phosphoric acid5-Hydroxy-6-methyl-3,4-pyridinedimethanol 3-phosphoric acid

(5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methyl dihydrogen phosphateCHEBI:288033,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, alpha(3)-(dihydrogen phosphate){[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid5-phosphopyridoxine((5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methoxy)phosphonic acidRefChem:177732DTXCID90118769

Datenbank-Bezeichner

CAS: 447-05-2
PubChem CID: 1055
DTXSID: DTXSID80196278
ChEBI: CHEBI:28803
UNII: RG20W8WYLS
EC Number: 207-179-6
Nikkaji: J196.145D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,9
Polarare Oberfläche (TPSA): 120 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 269

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section150.5 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt: 210 · 210-211 °C
Siedepunkt: 638.5 · 638.5±65.0 °C(Predicted)
Dichte: 1.628 · 1.628±0.06 g/cm3(Predicted)
Löslichkeit: Water (Slightly)
Aggregatzustand: Solid
pka: 1.62 · 1.62±0.10(Predicted)
Farbe: White to Off-White
Stabilität: Hygroscopic
InChI: InChI=1S/C8H13NO7P/c1-5-7(12)6(2-10)8(4-11,3-9-5)16-17(13,14)15/h3,10-12H,2,4H2,1H3,(H2,13,14,15)
InChIKey: CGTLISPCXZSQJV-UHFFFAOYSA-N
SMILES: C1=NC(C)=C(O)C(CO)=C1(OP(O)(O)=O)CO

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H319

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Metabolite PathwaysHypophosphatasia

Anwendungen · 2 Einträge

BeschreibungPyridoxol 5′-Phosphate is an important biological reagent that can be used to act as a coenzyme in enzymatic reactions and is involved in transamination, decarboxylation and racemisation of amino acids. It is used in studies related to amino acid metabolism. In addition, it is also central to neurotransmitter biosynthesis studies and is involved in the conversion of amino acids into neurotransmitter molecules. Pyridoxal 5′-phosphate can be used to explore the mechanism of aldehyde group transfer and the formation of enzyme-substrate complexes.

VerwendenPyridoxol 5'-phosphate is a vitamer of Vitamin B6 complex (P991715), an enzyme cofactor in many reactions of amino acid metabolism.

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