1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

C17H25N5O3S — CID 1143420

IUPAC1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCC(=O)N3CCC[C@H](C)C3)n2C)n(C)c1=O
InChIInChI=1S/C17H25N5O3S/c1-5-22-15(24)13-14(20(4)17(22)25)18-16(19(13)3)26-10-12(23)21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKSJFWPOJUZTDJX-NSHDSACASA-N
MW379.49 g/mol
LogP0.80
Rot. Bonds4

About 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione

1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 1143420) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID1143420
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCC(=O)N3CCC[C@H](C)C3)n2C)n(C)c1=O
InChIInChI=1S/C17H25N5O3S/c1-5-22-15(24)13-14(20(4)17(22)25)18-16(19(13)3)26-10-12(23)21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKSJFWPOJUZTDJX-NSHDSACASA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1451264
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78811885
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995877
(7S)-3-ethyl-7-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995880
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione (CID 1143420) is 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is CCn1c(=O)c2c(nc(SCC(=O)N3CCC[C@H](C)C3)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is KSJFWPOJUZTDJX-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-5-22-15(24)13-14(20(4)17(22)25)18-16(19(13)3)26-10-12(23)21-8-6-7-11(2)9-21/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione?
1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 379.49 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 1143420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).