propan-2-yl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate

• ChemBase ID: 311969
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: n1c(c(c(nc1N)C)CCC(=O)OC(C)C)O
• Canonical SMILES: CC(OC(=O)CCc1c(C)nc(nc1O)N)C
• InChI: InChI=1S/C11H17N3O3/c1-6(2)17-9(15)5-4-8-7(3)13-11(12)14-10(8)16/h6H,4-5H2,1-3H3,(H3,12,13,14,16)
• InChIKey: IKDMULZBPOZJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• IUPAC Traditional name: isopropyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• Synonyms: isopropyl 3-(2-amino-4-hydroxy-6-methyl-5-pyrimidinyl)propanoate

Database IDs

• CAS Number: 497228-78-1
• MDL Number: MFCD03300451

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3230191
• LogD (pH = 7.4): 1.3234414
• Log P: 1.3234519
• Molar Refractivity: 64.0997 cm^3
• Polarizability: 23.922546 Å^3
• Polar Surface Area: 98.33 Å^2