9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione

C13H16N4O2 — CID 91194302

IUPAC9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(C34CCC(CC3)CC4)c2[nH]1
InChIInChI=1S/C13H16N4O2/c18-11-9-10(15-12(19)16-11)17(7-14-9)13-4-1-8(2-5-13)3-6-13/h7-8H,1-6H2,(H2,15,16,18,19)
InChIKeyLLALEFZEEOJCII-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.09
Rot. Bonds1

About 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione

9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione (PubChem CID 91194302) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione
PubChem CID91194302
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2ncn(C34CCC(CC3)CC4)c2[nH]1
InChIInChI=1S/C13H16N4O2/c18-11-9-10(15-12(19)16-11)17(7-14-9)13-4-1-8(2-5-13)3-6-13/h7-8H,1-6H2,(H2,15,16,18,19)
InChIKeyLLALEFZEEOJCII-UHFFFAOYSA-N
XLogP1.09
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione?
The IUPAC name of 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione (CID 91194302) is 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione.
What is the SMILES notation for 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione?
The canonical SMILES for 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione is O=c1[nH]c(=O)c2ncn(C34CCC(CC3)CC4)c2[nH]1.
What is the InChIKey of 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione?
The InChIKey is LLALEFZEEOJCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-11-9-10(15-12(19)16-11)17(7-14-9)13-4-1-8(2-5-13)3-6-13/h7-8H,1-6H2,(H2,15,16,18,19).
What are the key properties of 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione?
9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione has a molecular weight of 260.30 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione is sourced from PubChem (CID 91194302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).