2-fluoro-1,5-dihydropurin-6-one

C5H3FN4O — CID 135815396

IUPAC2-fluoro-1,5-dihydropurin-6-one
SMILESO=C1NC(F)=NC2=NC=NC12
InChIInChI=1S/C5H3FN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2H,(H,7,8,9,10,11)
InChIKeyBNWAYTIUQCGVOW-UHFFFAOYSA-N
MW154.10 g/mol
LogP-0.75
Rot. Bonds

About 2-fluoro-1,5-dihydropurin-6-one

2-fluoro-1,5-dihydropurin-6-one (PubChem CID 135815396) has the molecular formula C5H3FN4O and a molecular weight of 154.10 g/mol. Its IUPAC name is 2-fluoro-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-fluoro-1,5-dihydropurin-6-one
PubChem CID135815396
Molecular FormulaC5H3FN4O
Molecular Weight154.10 g/mol
Exact Mass154.03
IUPAC Name2-fluoro-1,5-dihydropurin-6-one
SMILESO=C1NC(F)=NC2=NC=NC12
InChIInChI=1S/C5H3FN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2H,(H,7,8,9,10,11)
InChIKeyBNWAYTIUQCGVOW-UHFFFAOYSA-N
XLogP-0.75
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,5-dihydropurin-6-one?
The IUPAC name of 2-fluoro-1,5-dihydropurin-6-one (CID 135815396) is 2-fluoro-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-fluoro-1,5-dihydropurin-6-one?
The canonical SMILES for 2-fluoro-1,5-dihydropurin-6-one is O=C1NC(F)=NC2=NC=NC12.
What is the InChIKey of 2-fluoro-1,5-dihydropurin-6-one?
The InChIKey is BNWAYTIUQCGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3FN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2H,(H,7,8,9,10,11).
What are the key properties of 2-fluoro-1,5-dihydropurin-6-one?
2-fluoro-1,5-dihydropurin-6-one has a molecular weight of 154.10 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,5-dihydropurin-6-one is sourced from PubChem (CID 135815396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).