6-[(4-bromophenyl)methylsulfanyl]-7H-purine

C12H9BrN4S — CID 851597

IUPAC6-[(4-bromophenyl)methylsulfanyl]-7H-purine
SMILESBrc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H9BrN4S/c13-9-3-1-8(2-4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyCJLNOTWJHWBZEE-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.41
Rot. Bonds3

About 6-[(4-bromophenyl)methylsulfanyl]-7H-purine

6-[(4-bromophenyl)methylsulfanyl]-7H-purine (PubChem CID 851597) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-7H-purine
PubChem CID851597
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-7H-purine
SMILESBrc1ccc(CSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H9BrN4S/c13-9-3-1-8(2-4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyCJLNOTWJHWBZEE-UHFFFAOYSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-7H-purine?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-7H-purine (CID 851597) is 6-[(4-bromophenyl)methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-7H-purine?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-7H-purine is Brc1ccc(CSc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-7H-purine?
The InChIKey is CJLNOTWJHWBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c13-9-3-1-8(2-4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17).
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-7H-purine?
6-[(4-bromophenyl)methylsulfanyl]-7H-purine has a molecular weight of 321.20 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-7H-purine is sourced from PubChem (CID 851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).