2-(7H-purin-6-ylsulfanyl)hexanoic acid

C11H14N4O2S — CID 113373516

IUPAC2-(7H-purin-6-ylsulfanyl)hexanoic acid
SMILESCCCCC(Sc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H14N4O2S/c1-2-3-4-7(11(16)17)18-10-8-9(13-5-12-8)14-6-15-10/h5-7H,2-4H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeySEUHFSMUHFZDCD-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.09
Rot. Bonds6

About 2-(7H-purin-6-ylsulfanyl)hexanoic acid

2-(7H-purin-6-ylsulfanyl)hexanoic acid (PubChem CID 113373516) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanyl)hexanoic acid
PubChem CID113373516
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-(7H-purin-6-ylsulfanyl)hexanoic acid
SMILESCCCCC(Sc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H14N4O2S/c1-2-3-4-7(11(16)17)18-10-8-9(13-5-12-8)14-6-15-10/h5-7H,2-4H2,1H3,(H,16,17)(H,12,13,14,15)
InChIKeySEUHFSMUHFZDCD-UHFFFAOYSA-N
XLogP2.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(7H-purin-6-ylsulfanyl)hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanyl)hexanoic acid?
The IUPAC name of 2-(7H-purin-6-ylsulfanyl)hexanoic acid (CID 113373516) is 2-(7H-purin-6-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(7H-purin-6-ylsulfanyl)hexanoic acid is CCCCC(Sc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2-(7H-purin-6-ylsulfanyl)hexanoic acid?
The InChIKey is SEUHFSMUHFZDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-2-3-4-7(11(16)17)18-10-8-9(13-5-12-8)14-6-15-10/h5-7H,2-4H2,1H3,(H,16,17)(H,12,13,14,15).
What are the key properties of 2-(7H-purin-6-ylsulfanyl)hexanoic acid?
2-(7H-purin-6-ylsulfanyl)hexanoic acid has a molecular weight of 266.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 113373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).