1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione

C15H15FN2O6 — CID 146000120

About 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 146000120) has the molecular formula C15H15FN2O6 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione
• PubChem CID: 146000120
• Molecular Formula: C15H15FN2O6
• Molecular Weight: 338.29 g/mol
• Exact Mass: 338.09
• IUPAC Name: 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione
• SMILES: C#CCOc1cn(C2OC(CO)C(O)C2F)c(=O)n(CC#C)c1=O
• InChI: InChI=1S/C15H15FN2O6/c1-3-5-17-13(21)9(23-6-4-2)7-18(15(17)22)14-11(16)12(20)10(8-19)24-14/h1-2,7,10-12,14,19-20H,5-6,8H2
• InChIKey: NIHQRRPQPGMMFQ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.29
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione?

The IUPAC name of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione (CID 146000120) is 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione?

The canonical SMILES for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione is C#CCOc1cn(C2OC(CO)C(O)C2F)c(=O)n(CC#C)c1=O.

What is the InChIKey of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione?

The InChIKey is NIHQRRPQPGMMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6/c1-3-5-17-13(21)9(23-6-4-2)7-18(15(17)22)14-11(16)12(20)10(8-19)24-14/h1-2,7,10-12,14,19-20H,5-6,8H2.

What are the key properties of 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione?

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 338.29 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 146000120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).