1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H17N5OS — CID 56736233

IUPAC1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CCCCCC1
InChIInChI=1S/C13H17N5OS/c19-10(18-5-3-1-2-4-6-18)7-20-13-11-12(15-8-14-11)16-9-17-13/h8-9H,1-7H2,(H,14,15,16,17)
InChIKeyPMAKVJMSLVBKLM-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.85
Rot. Bonds3

About 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 56736233) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID56736233
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)N1CCCCCC1
InChIInChI=1S/C13H17N5OS/c19-10(18-5-3-1-2-4-6-18)7-20-13-11-12(15-8-14-11)16-9-17-13/h8-9H,1-7H2,(H,14,15,16,17)
InChIKeyPMAKVJMSLVBKLM-UHFFFAOYSA-N
XLogP1.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 56736233) is 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is PMAKVJMSLVBKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c19-10(18-5-3-1-2-4-6-18)7-20-13-11-12(15-8-14-11)16-9-17-13/h8-9H,1-7H2,(H,14,15,16,17).
What are the key properties of 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 291.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 56736233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).