Pyridoxaminphosphat

Pyridoxamine 5'-phosphate

HCID 1053CAS 529-96-4

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Grundinformationen

Standard-SMILES: Cc1ncc(COP(=O)(O)O)c(CN)c1O
InChIKey: ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Summenformel: C8H13N2O5P
Durchschnittliche Molmasse: 248,17 g/mol
Monoisotopische Masse: 248,05620815

Überblick

Pyridoxamine 5'-phosphate is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a member of methylpyridines, a vitamin B6 phosphate, a monohydroxypyridine and an aminoalkylpyridine. It is functionally related to a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-).

Namen und Bezeichner

Bevorzugter Name: Pyridoxamine 5'-phosphate
IUPAC: [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
Lokaler Name: Pyridoxaminphosphat
Englischer Name: Pyridoxamine-5'-phosphate
Summenformel: C8H13N2O5P
Molmasse: 248.17

Namen und Synonyme

pyridoxamine phosphate529-96-4pyridoxamine 5'-phosphatePYRIDOXAMINE-5'-PHOSPHATEPyridoxamine 5-phosphatePyridoxamine-P[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphateDTXSID3046825Q05R77UO7PCHEBI:18335PYRIDOXAMINE PHOSPHATE ANHYDROUSDTXCID1026825

Weitere Namen anzeigen

hate)phate)pyridoxaminephosphateZMJGSOSNSPKHNH-ISOYWZQTSA-NPyridoxaMine-d4-5'-phosphatePyridoxamine 5'-phosphoric acidpyridoxamine,dihydrogenphosphatePyridoxamine Phosphate - Labeled d3

(4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid((4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl)methoxy)phosphonic acidRefChem:870904208-471-684878-64-8QWW7V29814Pyridoxamine phosphate [JAN]

Datenbank-Bezeichner

CAS: 529-96-4
PubChem CID: 1053
DTXSID: DTXSID3046825
ChEMBL: CHEMBL1235353、CHEMBL3989779
ChEBI: CHEBI:18335
UNII: Q05R77UO7P
EC Number: 208-471-6
Nikkaji: J11.364F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -4,4
Polarare Oberfläche (TPSA): 126 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 271

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section150.9 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Siedepunkt: 607.3 · 607.3±65.0 °C(Predicted)
Dichte: 1.559 · 1.559±0.06 g/cm3(Predicted)
pka: 8.61 · pKa 8.61(H2O t = 25 I = 0.15)(Approximate)
Aggregatzustand: Solid
Farbe: White to yellow
BRN: 233653 · 233653
InChI: 1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey: ZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES: Cc1ncc(COP(O)(O)=O)c(CN)c1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3-10
wgk: 2
RTECS-Nr.: UT4710000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMitochondria

Metabolite PathwaysHypophosphatasia

Anwendungen

VerwendenPyridoxamine-5''-phosphate is a chromophore that plays a crucial role in the biosynthesis of deoxysugars (e.g. 2-Deoxy-2-chloro-D-glucose [D232570]). Pyridoxamine-5''-phosphate is naturally found in rat liver.