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

C12H13ClN4 — CID 56676591

IUPAC9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C12H13ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2/t7-,8-,9+/m1/s1
InChIKeyHCMOLGILLULWHJ-HLTSFMKQSA-N
MW248.72 g/mol
LogP2.84
Rot. Bonds1

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

9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine (PubChem CID 56676591) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine.

Molecular Properties

Compound Name9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
PubChem CID56676591
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C12H13ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2/t7-,8-,9+/m1/s1
InChIKeyHCMOLGILLULWHJ-HLTSFMKQSA-N
XLogP2.84
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine
CID 56679939
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
CID 56679930
3-(2-bicyclo[2.2.1]heptanyl)-7-chlorotriazolo[4,5-d]pyrimidine
CID 25118770
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-2-nitropurine
CID 56666355
9-(2-bicyclo[2.2.1]heptanyl)-6-chloro-2-nitropurine
CID 25122308
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
CID 71595335
[9-(2-bicyclo[2.2.1]heptanyl)-6-chloropurin-8-yl]methanol
CID 25117696
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine
CID 56679940
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine?
The IUPAC name of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine (CID 56676591) is 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine.
What is the SMILES notation for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine?
The canonical SMILES for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine is Clc1ncnc2c1ncn2[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine?
The InChIKey is HCMOLGILLULWHJ-HLTSFMKQSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2/t7-,8-,9+/m1/s1.
What are the key properties of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine?
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine has a molecular weight of 248.72 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine is sourced from PubChem (CID 56676591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).