3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid

C7H8FN3O3 — CID 11117081

IUPAC3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid
SMILESNc1nc(=O)n(CCC(=O)O)cc1F
InChIInChI=1S/C7H8FN3O3/c8-4-3-11(2-1-5(12)13)7(14)10-6(4)9/h3H,1-2H2,(H,12,13)(H2,9,10,14)
InChIKeyBFYLAULVLGBNAD-UHFFFAOYSA-N
MW201.16 g/mol
LogP-0.56
Rot. Bonds3

About 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid

3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid (PubChem CID 11117081) has the molecular formula C7H8FN3O3 and a molecular weight of 201.16 g/mol. Its IUPAC name is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid
PubChem CID11117081
Molecular FormulaC7H8FN3O3
Molecular Weight201.16 g/mol
Exact Mass201.05
IUPAC Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid
SMILESNc1nc(=O)n(CCC(=O)O)cc1F
InChIInChI=1S/C7H8FN3O3/c8-4-3-11(2-1-5(12)13)7(14)10-6(4)9/h3H,1-2H2,(H,12,13)(H2,9,10,14)
InChIKeyBFYLAULVLGBNAD-UHFFFAOYSA-N
XLogP-0.56
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid (CID 11117081) is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid is Nc1nc(=O)n(CCC(=O)O)cc1F.
What is the InChIKey of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is BFYLAULVLGBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O3/c8-4-3-11(2-1-5(12)13)7(14)10-6(4)9/h3H,1-2H2,(H,12,13)(H2,9,10,14).
What are the key properties of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid?
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 201.16 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 11117081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).