2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one

C11H9N5OS — CID 135999044

IUPAC2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C11H9N5OS/c17-10-8-9(14-6-13-8)15-11(16-10)18-5-7-1-3-12-4-2-7/h1-4,6H,5H2,(H2,13,14,15,16,17)
InChIKeyOSSFQXICNWXKQA-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.33
Rot. Bonds3

About 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one

2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one (PubChem CID 135999044) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
PubChem CID135999044
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C11H9N5OS/c17-10-8-9(14-6-13-8)15-11(16-10)18-5-7-1-3-12-4-2-7/h1-4,6H,5H2,(H2,13,14,15,16,17)
InChIKeyOSSFQXICNWXKQA-UHFFFAOYSA-N
XLogP1.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one (CID 135999044) is 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one is O=c1[nH]c(SCc2ccncc2)nc2nc[nH]c12.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one?
The InChIKey is OSSFQXICNWXKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c17-10-8-9(14-6-13-8)15-11(16-10)18-5-7-1-3-12-4-2-7/h1-4,6H,5H2,(H2,13,14,15,16,17).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one?
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one has a molecular weight of 259.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).