{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid

• ChemBase编号: 1902
• 分子式: C8H13N2O5P
• 平均质量: 248.172981
• 单一同位素质量: 248.05620816
• SMILES: Cc1ncc(COP(=O)(O)O)c(CN)c1O
• Canonical SMILES: NCc1c(COP(=O)(O)O)cnc(c1O)C
• InChI: 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

名称和登记号

名称

• IUPAC标准名: {[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid
• IUPAC传统名: pyridoxamine-5'-phosphate
• 别名: 4-Aminomethyl-5-hydroxy-6-methyl-3-pyridylmethyl phosphate; Pyridoxamine-5′-phosphate; Pyridoxamine-5'-Phosphate

登记号

• CAS号: 529-96-4
• EC号: 208-471-6
• MDL号: MFCD00023504
• Beilstein号: 233653
• PubChem SID: 46506503; 160965357; 24888059
• PubChem CID: 1053

理论计算性质

JChem

• Acid pKa: 1.741759
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2235267
• LogD (pH = 7.4): -3.0349908
• Log P: -2.2240202
• 摩尔折射率: 56.6357 cm^3
• 极化性: 22.077818 Å^3
• 极化表面积: 125.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.99
• LOG S: -1.57
• 溶解度: 6.61e+00 g/l

分子性质

安全信息

• RTECS编号: UT4710000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C8H13N2O5P

详细说明

DrugBank - DB02142

Drug information: experimental

Sigma Aldrich - 82890

Biochem/physiol Actions
Pyridoxamine-5′-phosphate (PMP) may be used as a substrate to characterize pyridoxine-5′-phosphate oxidase(s) and pyridoxamine-phosphate transaminase(s) from various species and tissues.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 82890.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.