2-aminopteridin-4-ol

• ChemBase ID: 134139
• Molecular Formular: C6H5N5O
• Molecular Mass: 163.1368
• Monoisotopic Mass: 163.04940981
• SMILES: c1cnc2c(n1)c(nc(n2)N)O
• Canonical SMILES: Nc1nc2nccnc2c(n1)O
• InChI: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
• InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopteridin-4-ol
• IUPAC Traditional name: 2-amino-4-hydroxypteridine
• Synonyms: 2-Amino-4-hydroxypteridine; 2-Amino-4-oxodihydropteridine; Pterine

Database IDs

• CAS Number: 2236-60-4
• EC Number: 218-799-1
• MDL Number: MFCD00010557
• Beilstein Number: 150294
• PubChem SID: 24898158; 162228416
• PubChem CID: 73000

CALCULATED PROPERTIES

• Acid pKa: 10.392038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16260876
• LogD (pH = 7.4): -0.15916064
• Log P: -0.15867516
• Molar Refractivity: 42.6283 cm^3
• Polarizability: 15.40767 Å^3
• Polar Surface Area: 97.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UO3505000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%; ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C6H5N5O

DETAILS

Sigma Aldrich - P1132

包装
1 g in poly bottle
50, 250 mg in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P1132.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 82551

Other Notes
Review: Biosynthesis and metabolism of tetrahydrobiopterin and molybdopterin1