9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine

C13H15ClN4 — CID 46906547

IUPAC9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H15ClN4/c14-12-11-13(16-6-15-12)18(7-17-11)5-10-4-8-1-2-9(10)3-8/h6-10H,1-5H2/t8-,9+,10-/m0/s1
InChIKeyHODDGILUKGSRTH-AEJSXWLSSA-N
MW262.74 g/mol
LogP2.92
Rot. Bonds2

About 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine

9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine (PubChem CID 46906547) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine.

Molecular Properties

Compound Name9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine
PubChem CID46906547
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H15ClN4/c14-12-11-13(16-6-15-12)18(7-17-11)5-10-4-8-1-2-9(10)3-8/h6-10H,1-5H2/t8-,9+,10-/m0/s1
InChIKeyHODDGILUKGSRTH-AEJSXWLSSA-N
XLogP2.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine?
The IUPAC name of 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine (CID 46906547) is 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine.
What is the SMILES notation for 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine?
The canonical SMILES for 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine is Clc1ncnc2c1ncn2C[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine?
The InChIKey is HODDGILUKGSRTH-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-12-11-13(16-6-15-12)18(7-17-11)5-10-4-8-1-2-9(10)3-8/h6-10H,1-5H2/t8-,9+,10-/m0/s1.
What are the key properties of 9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine?
9-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-6-chloropurine has a molecular weight of 262.74 g/mol, XLogP of 2.92, 2 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]methyl]-6-chloropurine is sourced from PubChem (CID 46906547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).