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

• ChemBase ID: 311971
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1c(c(c(nc1N)C)CCC(=O)OC)O
• Canonical SMILES: COC(=O)CCc1c(C)nc(nc1O)N
• InChI: InChI=1S/C9H13N3O3/c1-5-6(3-4-7(13)15-2)8(14)12-9(10)11-5/h3-4H2,1-2H3,(H3,10,11,12,14)
• InChIKey: AVVUAAOWYUYTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 497246-54-5
• MDL Number: MFCD03298070

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54963624
• LogD (pH = 7.4): 0.55005836
• Log P: 0.5500689
• Molar Refractivity: 54.9323 cm^3
• Polarizability: 20.27092 Å^3
• Polar Surface Area: 98.33 Å^2