[(2R,3R,5S)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 165910
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: [C@H]1(C[C@H](O[C@@H]1COC(=O)c1ccc(cc1)C)n1cnc(nc1=O)N)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](C[C@H]1OC(=O)c1ccc(cc1)C)n1cnc(nc1=O)N
• InChI: InChI=1S/C24H24N4O6/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(34-22(30)17-9-5-15(2)6-10-17)11-20(33-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)/t18-,19-,20+/m1/s1
• InChIKey: XFWRGHFUGJXDEX-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,5S)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [(2R,3R,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: 4-Amino-1-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-α-D-erythro-pentofuranosyl]-1,3,5-triazin-2(1H)-one; 1-(2'-Deoxy-3',5'-di-O-toluoyl-α-D-ribofuranosyl)-2-oxo-4-amino-1,2-dihydro-1,3,5-triazine

Database IDs

• CAS Number: 40789-35-3
• PubChem SID: 162260043
• PubChem CID: 71167883

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8527472
• LogD (pH = 7.4): 3.8527477
• Log P: 3.8527477
• Molar Refractivity: 120.4089 cm^3
• Polarizability: 46.455467 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Crystalline Solid
• Melting Point: 219-221°C

Safety Information

• Storage Condition: -20°C Freezer