4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 103995
• Molecular Formular: C10H15N3O5
• Molecular Mass: 257.2432
• Monoisotopic Mass: 257.1011706
• SMILES: COC1C(O)C(CO)OC1n1ccc(N)nc1=O
• Canonical SMILES: COC1C(O)C(OC1n1ccc(nc1=O)N)CO
• InChI: InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)
• InChIKey: RFCQJGFZUQFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
• Synonyms: 2′-O-Methylcytidine; 2'-O-METHYLCYTIDINE

Database IDs

• CAS Number: 2140-72-9
• MDL Number: MFCD00056067
• PubChem SID: 24896544; 162092423
• PubChem CID: 301382

CALCULATED PROPERTIES

• Acid pKa: 13.002485
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1543922
• LogD (pH = 7.4): -2.1543918
• Log P: -2.1543908
• Molar Refractivity: 59.296 cm^3
• Polarizability: 23.362879 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02153856

Anhydrous mp 252-255°C