1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione

C17H25N5O3S — CID 1175786

IUPAC1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3S/c1-11(2)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)26-10-12(23)21-8-6-5-7-9-21/h11H,5-10H2,1-4H3
InChIKeyWJQXKGGFAXJXPP-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.12
Rot. Bonds4

About 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione

1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 1175786) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
PubChem CID1175786
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3S/c1-11(2)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)26-10-12(23)21-8-6-5-7-9-21/h11H,5-10H2,1-4H3
InChIKeyWJQXKGGFAXJXPP-UHFFFAOYSA-N
XLogP1.12
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione (CID 1175786) is 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is WJQXKGGFAXJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-11(2)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)26-10-12(23)21-8-6-5-7-9-21/h11H,5-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 379.49 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 1175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).