6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine

C14H12ClIN4OS — CID 169004647

IUPAC6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
SMILESClc1nc(I)nc2c1nc(-c1cccs1)n2C1CCCCO1
InChIInChI=1S/C14H12ClIN4OS/c15-11-10-13(19-14(16)18-11)20(9-5-1-2-6-21-9)12(17-10)8-4-3-7-22-8/h3-4,7,9H,1-2,5-6H2
InChIKeyAEOMIEKRPJHEDZ-UHFFFAOYSA-N
MW446.70 g/mol
LogP4.51
Rot. Bonds2

About 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine

6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine (PubChem CID 169004647) has the molecular formula C14H12ClIN4OS and a molecular weight of 446.70 g/mol. Its IUPAC name is 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine.

Molecular Properties

Compound Name6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
PubChem CID169004647
Molecular FormulaC14H12ClIN4OS
Molecular Weight446.70 g/mol
Exact Mass445.95
IUPAC Name6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
SMILESClc1nc(I)nc2c1nc(-c1cccs1)n2C1CCCCO1
InChIInChI=1S/C14H12ClIN4OS/c15-11-10-13(19-14(16)18-11)20(9-5-1-2-6-21-9)12(17-10)8-4-3-7-22-8/h3-4,7,9H,1-2,5-6H2
InChIKeyAEOMIEKRPJHEDZ-UHFFFAOYSA-N
XLogP4.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-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-(oxan-2-yl)-8-thiophen-2-ylpurine?
The IUPAC name of 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine (CID 169004647) is 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine.
What is the SMILES notation for 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine?
The canonical SMILES for 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine is Clc1nc(I)nc2c1nc(-c1cccs1)n2C1CCCCO1.
What is the InChIKey of 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine?
The InChIKey is AEOMIEKRPJHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN4OS/c15-11-10-13(19-14(16)18-11)20(9-5-1-2-6-21-9)12(17-10)8-4-3-7-22-8/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine?
6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine has a molecular weight of 446.70 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine is sourced from PubChem (CID 169004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).