6-bromo-7H-purine

C5H3BrN4 — CID 5287830

IUPAC6-bromo-7H-purine
SMILESBrc1ncnc2nc[nH]c12
InChIInChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKeyCTGFGRDVWBZYNB-UHFFFAOYSA-N
MW199.01 g/mol
LogP1.12
Rot. Bonds

About 6-bromo-7H-purine

6-bromo-7H-purine (PubChem CID 5287830) has the molecular formula C5H3BrN4 and a molecular weight of 199.01 g/mol. Its IUPAC name is 6-bromo-7H-purine.

Molecular Properties

Compound Name6-bromo-7H-purine
PubChem CID5287830
Molecular FormulaC5H3BrN4
Molecular Weight199.01 g/mol
Exact Mass197.95
IUPAC Name6-bromo-7H-purine
SMILESBrc1ncnc2nc[nH]c12
InChIInChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKeyCTGFGRDVWBZYNB-UHFFFAOYSA-N
XLogP1.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7H-purine?
The IUPAC name of 6-bromo-7H-purine (CID 5287830) is 6-bromo-7H-purine.
What is the SMILES notation for 6-bromo-7H-purine?
The canonical SMILES for 6-bromo-7H-purine is Brc1ncnc2nc[nH]c12.
What is the InChIKey of 6-bromo-7H-purine?
The InChIKey is CTGFGRDVWBZYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10).
What are the key properties of 6-bromo-7H-purine?
6-bromo-7H-purine has a molecular weight of 199.01 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7H-purine is sourced from PubChem (CID 5287830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).