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1245646-90-5 | 5-Pyrimidinepropanoic acid, 1,6-dihydro-4-hydroxy-β-methyl-6-oxo-, methyl ester, (βR)-
CAS No: 1245646-90-5 Catalog No: AG000MAS MDL No:
Product Description
Catalog Number:
AG000MAS
Chemical Name:
5-Pyrimidinepropanoic acid, 1,6-dihydro-4-hydroxy-β-methyl-6-oxo-, methyl ester, (βR)-
CAS Number:
1245646-90-5
Molecular Formula:
C9H12N2O4
Molecular Weight:
212.2026
IUPAC Name:
methyl (3R)-3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)butanoate
InChI:
InChI=1S/C9H12N2O4/c1-5(3-6(12)15-2)7-8(13)10-4-11-9(7)14/h4-5H,3H2,1-2H3,(H2,10,11,13,14)/t5-/m1/s1
InChI Key:
XLADYKVTZFVWDT-RXMQYKEDSA-N
SMILES:
COC(=O)C[C@H](c1c(O)nc[nH]c1=O)C
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
212.08g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
212.205g/mol
Monoisotopic Mass:
212.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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