9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine

C12H12ClIN4 — CID 25030796

IUPAC9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine
SMILESClc1ncnc2c1nc(I)n2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C12H12ClIN4/c13-10-9-11(16-5-15-10)18(12(14)17-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1
InChIKeyCHJYCCXLSMQIBR-XLPZGREQSA-N
MW374.61 g/mol
LogP3.45
Rot. Bonds1

About 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine (PubChem CID 25030796) has the molecular formula C12H12ClIN4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine.

Molecular Properties

Compound Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine
PubChem CID25030796
Molecular FormulaC12H12ClIN4
Molecular Weight374.61 g/mol
Exact Mass373.98
IUPAC Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine
SMILESClc1ncnc2c1nc(I)n2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C12H12ClIN4/c13-10-9-11(16-5-15-10)18(12(14)17-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1
InChIKeyCHJYCCXLSMQIBR-XLPZGREQSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine?
The IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine (CID 25030796) is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine.
What is the SMILES notation for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine?
The canonical SMILES for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine is Clc1ncnc2c1nc(I)n2[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine?
The InChIKey is CHJYCCXLSMQIBR-XLPZGREQSA-N. The full InChI is InChI=1S/C12H12ClIN4/c13-10-9-11(16-5-15-10)18(12(14)17-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2/t6-,7+,8+/m0/s1.
What are the key properties of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine?
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine has a molecular weight of 374.61 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-iodopurine is sourced from PubChem (CID 25030796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).