6-chloro-2-iodo-9-propan-2-ylpurine

C8H8ClIN4 — CID 6538904

IUPAC6-chloro-2-iodo-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(Cl)nc(I)nc21
InChIInChI=1S/C8H8ClIN4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3
InChIKeyQDWXVKPYLBNGEU-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.67
Rot. Bonds1

About 6-chloro-2-iodo-9-propan-2-ylpurine

6-chloro-2-iodo-9-propan-2-ylpurine (PubChem CID 6538904) has the molecular formula C8H8ClIN4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 6-chloro-2-iodo-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-chloro-2-iodo-9-propan-2-ylpurine
PubChem CID6538904
Molecular FormulaC8H8ClIN4
Molecular Weight322.54 g/mol
Exact Mass321.95
IUPAC Name6-chloro-2-iodo-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(Cl)nc(I)nc21
InChIInChI=1S/C8H8ClIN4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3
InChIKeyQDWXVKPYLBNGEU-UHFFFAOYSA-N
XLogP2.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-chloro-2-iodo-9-propan-2-ylpurine 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 6-chloro-2-iodo-9-propan-2-ylpurine?
The IUPAC name of 6-chloro-2-iodo-9-propan-2-ylpurine (CID 6538904) is 6-chloro-2-iodo-9-propan-2-ylpurine.
What is the SMILES notation for 6-chloro-2-iodo-9-propan-2-ylpurine?
The canonical SMILES for 6-chloro-2-iodo-9-propan-2-ylpurine is CC(C)n1cnc2c(Cl)nc(I)nc21.
What is the InChIKey of 6-chloro-2-iodo-9-propan-2-ylpurine?
The InChIKey is QDWXVKPYLBNGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3.
What are the key properties of 6-chloro-2-iodo-9-propan-2-ylpurine?
6-chloro-2-iodo-9-propan-2-ylpurine has a molecular weight of 322.54 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-iodo-9-propan-2-ylpurine is sourced from PubChem (CID 6538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).