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

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Related Compounds

3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
CID 167991552
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
6-dodecylsulfanyl-7H-purine
CID 3778984
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
octadecanoic acid;7H-purin-6-amine
CID 141436047
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508

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).