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

C13H16N4 — CID 56679939

IUPAC9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine
SMILESCc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N4/c1-8-12-13(15-6-14-8)17(7-16-12)11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5H2,1H3/t9-,10+,11+/m0/s1
InChIKeyYTAMLIHQDVKYJD-HBNTYKKESA-N
MW228.30 g/mol
LogP2.50
Rot. Bonds1

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

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine (PubChem CID 56679939) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine.

Molecular Properties

Compound Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine
PubChem CID56679939
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine
SMILESCc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N4/c1-8-12-13(15-6-14-8)17(7-16-12)11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5H2,1H3/t9-,10+,11+/m0/s1
InChIKeyYTAMLIHQDVKYJD-HBNTYKKESA-N
XLogP2.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.50
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-methylpurine?
The IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine (CID 56679939) is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine.
What is the SMILES notation for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine?
The canonical SMILES for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine is Cc1ncnc2c1ncn2[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-methylpurine?
The InChIKey is YTAMLIHQDVKYJD-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16N4/c1-8-12-13(15-6-14-8)17(7-16-12)11-5-9-2-3-10(11)4-9/h6-7,9-11H,2-5H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine?
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-methylpurine has a molecular weight of 228.30 g/mol, XLogP of 2.50, 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-methylpurine is sourced from PubChem (CID 56679939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).