6-oxo-1,7-dihydropurine-2-sulfonyl fluoride

C5H3FN4O3S — CID 135422164

IUPAC6-oxo-1,7-dihydropurine-2-sulfonyl fluoride
SMILESO=c1[nH]c(S(=O)(=O)F)nc2nc[nH]c12
InChIInChI=1S/C5H3FN4O3S/c6-14(12,13)5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKeyWNVULPJVQSXTGT-UHFFFAOYSA-N
MW218.17 g/mol
LogP-0.70
Rot. Bonds1

About 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride

6-oxo-1,7-dihydropurine-2-sulfonyl fluoride (PubChem CID 135422164) has the molecular formula C5H3FN4O3S and a molecular weight of 218.17 g/mol. Its IUPAC name is 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride.

Molecular Properties

Compound Name6-oxo-1,7-dihydropurine-2-sulfonyl fluoride
PubChem CID135422164
Molecular FormulaC5H3FN4O3S
Molecular Weight218.17 g/mol
Exact Mass217.99
IUPAC Name6-oxo-1,7-dihydropurine-2-sulfonyl fluoride
SMILESO=c1[nH]c(S(=O)(=O)F)nc2nc[nH]c12
InChIInChI=1S/C5H3FN4O3S/c6-14(12,13)5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKeyWNVULPJVQSXTGT-UHFFFAOYSA-N
XLogP-0.70
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride?
The IUPAC name of 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride (CID 135422164) is 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride.
What is the SMILES notation for 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride?
The canonical SMILES for 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride is O=c1[nH]c(S(=O)(=O)F)nc2nc[nH]c12.
What is the InChIKey of 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride?
The InChIKey is WNVULPJVQSXTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3FN4O3S/c6-14(12,13)5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11).
What are the key properties of 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride?
6-oxo-1,7-dihydropurine-2-sulfonyl fluoride has a molecular weight of 218.17 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1,7-dihydropurine-2-sulfonyl fluoride is sourced from PubChem (CID 135422164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).