5-(hydroxymethyl)pyrimidine-2,4-diol

• ChemBase ID: 112349
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: OCc1cnc(O)nc1O
• Canonical SMILES: OCc1cnc(nc1O)O
• InChI: InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
• InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)pyrimidine-2,4-diol
• IUPAC Traditional name: 4-methyl-5-oxyuracil
• Synonyms: 5-HYDROXY METHYL URACIL; 5-(Hydroxymethyl)uracil; 5-(羟甲基)脲嘧啶

Database IDs

• CAS Number: 4433-40-3
• EC Number: 224-636-5
• MDL Number: MFCD00006070
• PubChem SID: 24888325; 162097403
• PubChem CID: 78168

CALCULATED PROPERTIES

• Acid pKa: 12.3533325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.051501516
• LogD (pH = 7.4): -0.051506177
• Log P: -0.051501404
• Molar Refractivity: 33.7595 cm^3
• Polarizability: 12.365904 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: YR0513000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6N2O3

DETAILS

MP Biomedicals - 05223588

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 852589

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 852589.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.