8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione

C17H25N5O3S — CID 7116813

IUPAC8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H25N5O3S/c1-5-11-8-6-7-9-22(11)12(23)10-26-16-18-14-13(19(16)2)15(24)21(4)17(25)20(14)3/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyFDHVGWGGWJJVAM-NSHDSACASA-N
MW379.49 g/mol
LogP0.85
Rot. Bonds4

About 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione

8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 7116813) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID7116813
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H25N5O3S/c1-5-11-8-6-7-9-22(11)12(23)10-26-16-18-14-13(19(16)2)15(24)21(4)17(25)20(14)3/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyFDHVGWGGWJJVAM-NSHDSACASA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 7116557
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3189513
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2155542
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143420
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869154

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione (CID 7116813) is 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione is CC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FDHVGWGGWJJVAM-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-5-11-8-6-7-9-22(11)12(23)10-26-16-18-14-13(19(16)2)15(24)21(4)17(25)20(14)3/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 379.49 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 7116813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).