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

C18H17ClN4 — CID 56679940

IUPAC9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine
SMILESClc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H17ClN4/c19-16-15-18(21-10-20-16)23(14-9-11-6-7-13(14)8-11)17(22-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2/t11-,13+,14+/m0/s1
InChIKeyBHHTWMDSBFTRRQ-IACUBPJLSA-N
MW324.81 g/mol
LogP4.51
Rot. Bonds2

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

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine (PubChem CID 56679940) has the molecular formula C18H17ClN4 and a molecular weight of 324.81 g/mol. Its IUPAC name is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine.

Molecular Properties

Compound Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine
PubChem CID56679940
Molecular FormulaC18H17ClN4
Molecular Weight324.81 g/mol
Exact Mass324.11
IUPAC Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine
SMILESClc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H17ClN4/c19-16-15-18(21-10-20-16)23(14-9-11-6-7-13(14)8-11)17(22-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2/t11-,13+,14+/m0/s1
InChIKeyBHHTWMDSBFTRRQ-IACUBPJLSA-N
XLogP4.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.51
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]-6-chloro-8-phenylpurine?
The IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine (CID 56679940) is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine.
What is the SMILES notation for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine?
The canonical SMILES for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine is Clc1ncnc2c1nc(-c1ccccc1)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-phenylpurine?
The InChIKey is BHHTWMDSBFTRRQ-IACUBPJLSA-N. The full InChI is InChI=1S/C18H17ClN4/c19-16-15-18(21-10-20-16)23(14-9-11-6-7-13(14)8-11)17(22-15)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2/t11-,13+,14+/m0/s1.
What are the key properties of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine?
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine has a molecular weight of 324.81 g/mol, XLogP of 4.51, 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]-6-chloro-8-phenylpurine is sourced from PubChem (CID 56679940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).