5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소

Pyridoxine 5'-phosphate

HCID 1055CAS 447-05-2

기본 정보

표준 SMILES: Cc1ncc(COP(=O)(O)O)c(CO)c1O
InChIKey: WHOMFKWHIQZTHY-UHFFFAOYSA-N
분자식: C8H12NO6P
평균 분자량: 249.16 g/mol
단동위원소 질량: 249.04022373

개요

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-).

이름 및 식별자

우선 이름: Pyridoxine 5'-phosphate
IUPAC: [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
현지명: 5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소
영어명: Pyridoxol 5′-Phosphate
분자식: C8H12NO6P
분자량: 249.16

이름 및 동의어

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

이름 더 보기

5-하이드록시-4-(하이드록시메틸)-6-메틸-3-피리딜메틸인산이수소Vitamin 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -1.9
극성 표면적: 120 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 269

실험 및 물리화학적 성질

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)]

물리화학적 성질

녹는점: 210 · 210-211 °C
끓는 점: 638.5 · 638.5±65.0 °C(Predicted)
밀도: 1.628 · 1.628±0.06 g/cm3(Predicted)
용해도: 물(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1.62 · 1.62±0.10(Predicted)
색상: 흰색에서 황백색까지
안정성: 흡습성
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H319

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

Metabolite PathwaysHypophosphatasia

응용 분야 · 2건

개요Pyridoxol 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.

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

공급사23 곳

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