6-methylsulfanyl-7H-purine

C6H6N4S — CID 5778

IUPAC6-methylsulfanyl-7H-purine
SMILESCSc1ncnc2nc[nH]c12
InChIInChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKeyUIJIQXGRFSPYQW-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.07
Rot. Bonds1

About 6-methylsulfanyl-7H-purine

6-methylsulfanyl-7H-purine (PubChem CID 5778) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 6-methylsulfanyl-7H-purine.

Molecular Properties

Compound Name6-methylsulfanyl-7H-purine
PubChem CID5778
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name6-methylsulfanyl-7H-purine
SMILESCSc1ncnc2nc[nH]c12
InChIInChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKeyUIJIQXGRFSPYQW-UHFFFAOYSA-N
XLogP1.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-7H-purine?
The IUPAC name of 6-methylsulfanyl-7H-purine (CID 5778) is 6-methylsulfanyl-7H-purine.
What is the SMILES notation for 6-methylsulfanyl-7H-purine?
The canonical SMILES for 6-methylsulfanyl-7H-purine is CSc1ncnc2nc[nH]c12.
What is the InChIKey of 6-methylsulfanyl-7H-purine?
The InChIKey is UIJIQXGRFSPYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10).
What are the key properties of 6-methylsulfanyl-7H-purine?
6-methylsulfanyl-7H-purine has a molecular weight of 166.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-7H-purine is sourced from PubChem (CID 5778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).