5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 18924
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: [nH]1c(=O)[nH]cc(c1=O)CO
• Canonical SMILES: OCc1c[nH]c(=O)[nH]c1=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)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-hydroxymethyluracil
• Synonyms: 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione; 5-(Hydroxymethyl)pyrimidine-2,4-diol; 5-(Hydroxymethyl)uracil 99%; 5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione; 5-(Hydroxymethyl)uracil; 5-(Hydroxymethyl)pyrimidine-2,4-dione; Uracil-5-methanol; 5-(Hydroxymethyl)uracil; 5-(HydroxyMethyl)pyriMidine-2,4(1H,3H)-dione; 2,4-Dihydroxy-5-hydroxymethylpyrimidine; NSC 20901; α-Hydroxythymine; 5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione; 5-(Hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione; 5-Hydroxymethyluracil; 5-羟甲基尿嘧啶

Database IDs

• CAS Number: 4433-40-3
• EC Number: 224-636-5
• MDL Number: MFCD00006070; MFCD00056024
• Beilstein Number: 125482
• PubChem SID: 160982231
• PubChem CID: 78168

CALCULATED PROPERTIES

• Acid pKa: 8.683623
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7407929
• LogD (pH = 7.4): -1.7622882
• Log P: -1.7405117
• Molar Refractivity: 32.1011 cm^3
• Polarizability: 12.181629 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water (Sparingly)
• Apperance: White Solid
• Melting Point: > 300 °C; >300°C; >300°C; >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• RTECS: YR0513000
• TSCA Listed: false; 是

Product Information

• Purity: >95%; 98%
• Classification: Rare Derivatives of Natural Compounds