8-bromopurine-2,6-dione

C5HBrN4O2 — CID 51435868

IUPAC8-bromopurine-2,6-dione
SMILESO=C1N=C2N=C(Br)N=C2C(=O)N1
InChIInChI=1S/C5HBrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H,10,11,12)
InChIKeyMAOCNIYRCWEICL-UHFFFAOYSA-N
MW228.99 g/mol
LogP-0.16
Rot. Bonds

About 8-bromopurine-2,6-dione

8-bromopurine-2,6-dione (PubChem CID 51435868) has the molecular formula C5HBrN4O2 and a molecular weight of 228.99 g/mol. Its IUPAC name is 8-bromopurine-2,6-dione.

Molecular Properties

Compound Name8-bromopurine-2,6-dione
PubChem CID51435868
Molecular FormulaC5HBrN4O2
Molecular Weight228.99 g/mol
Exact Mass227.93
IUPAC Name8-bromopurine-2,6-dione
SMILESO=C1N=C2N=C(Br)N=C2C(=O)N1
InChIInChI=1S/C5HBrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H,10,11,12)
InChIKeyMAOCNIYRCWEICL-UHFFFAOYSA-N
XLogP-0.16
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.99
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-bromopurine-2,6-dione 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 8-bromopurine-2,6-dione?
The IUPAC name of 8-bromopurine-2,6-dione (CID 51435868) is 8-bromopurine-2,6-dione.
What is the SMILES notation for 8-bromopurine-2,6-dione?
The canonical SMILES for 8-bromopurine-2,6-dione is O=C1N=C2N=C(Br)N=C2C(=O)N1.
What is the InChIKey of 8-bromopurine-2,6-dione?
The InChIKey is MAOCNIYRCWEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H,10,11,12).
What are the key properties of 8-bromopurine-2,6-dione?
8-bromopurine-2,6-dione has a molecular weight of 228.99 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromopurine-2,6-dione is sourced from PubChem (CID 51435868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).