4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 104122
• Molecular Formular: C8H12N4O4
• Molecular Mass: 228.20528
• Monoisotopic Mass: 228.08585488
• SMILES: Nc1nc(=O)n(cn1)C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1cnc(nc1=O)N
• InChI: InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)
• InChIKey: XAUDJQYHKZQPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: @decitabine
• Synonyms: 2'-Deoxy-5-azacytidine; Decitabine; 4-Amino-1-(2-deoxy-β-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one; 5-AZA-2'-DEOXYCYTIDINE

Database IDs

• CAS Number: 2353-33-5
• EC Number: 219-089-4
• PubChem SID: 162092432
• PubChem CID: 16886

CALCULATED PROPERTIES

• Acid pKa: 13.894836
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1646957
• LogD (pH = 7.4): -2.164695
• Log P: -2.1646948
• Molar Refractivity: 50.6825 cm^3
• Polarizability: 19.995268 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XZ3012000