4-amino-5-(hydroxymethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 112618
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: Nc1nc(=O)[nH]cc1CO
• Canonical SMILES: Nc1nc(=O)[nH]cc1CO
• InChI: InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)
• InChIKey: RYVNIFSIEDRLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(hydroxymethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-hydroxymethylcytosine
• Synonyms: 5-HYDROXYMETHYL CYTOSINE; 5-Hydroxymethylcytosine

Database IDs

• CAS Number: 1123-95-1
• PubChem SID: 162097719
• PubChem CID: 70751

CALCULATED PROPERTIES

• Acid pKa: 9.545836
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1228287
• LogD (pH = 7.4): -2.1255262
• Log P: -2.1227868
• Molar Refractivity: 34.0803 cm^3
• Polarizability: 12.772885 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05224964

MP Biomedicals Rare Chemical collection