methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

• ChemBase ID: 53759
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: c1(nc(nc(c1O)O)C(NC(=O)OCc1ccccc1)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(nc(c1O)O)C(NC(=O)OCc1ccccc1)(C)C
• InChI: InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22)
• InChIKey: NIVUTAZNLHLBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate
• Synonyms: Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

Database IDs

• CAS Number: 519032-08-7
• MDL Number: MFCD12026362
• PubChem SID: 162058522
• PubChem CID: 54683039

CALCULATED PROPERTIES

• Acid pKa: 8.629295
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4089055
• LogD (pH = 7.4): 3.3853328
• Log P: 3.4092162
• Molar Refractivity: 91.5222 cm^3
• Polarizability: 35.00386 Å^3
• Polar Surface Area: 130.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%