9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one

C11H15N5O3S — CID 141313284

IUPAC9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one
SMILESCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-3-8(6-15)16-10-9(14-11(16)17)5-12-7-13-10/h5,7-8H,2-4,6H2,1H3,(H,14,17)
InChIKeyKTTDYPIFVHSBGA-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.28
Rot. Bonds2

About 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one

9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one (PubChem CID 141313284) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one
PubChem CID141313284
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one
SMILESCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-3-8(6-15)16-10-9(14-11(16)17)5-12-7-13-10/h5,7-8H,2-4,6H2,1H3,(H,14,17)
InChIKeyKTTDYPIFVHSBGA-UHFFFAOYSA-N
XLogP-0.28
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The IUPAC name of 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one (CID 141313284) is 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one is CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The InChIKey is KTTDYPIFVHSBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-3-8(6-15)16-10-9(14-11(16)17)5-12-7-13-10/h5,7-8H,2-4,6H2,1H3,(H,14,17).
What are the key properties of 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one?
9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one has a molecular weight of 297.34 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one is sourced from PubChem (CID 141313284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).