8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine

C12H13ClN4 — CID 19417931

IUPAC8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine
SMILESClc1ncc2[nH]c(C3CC4CCC3C4)nc2n1
InChIInChI=1S/C12H13ClN4/c13-12-14-5-9-11(17-12)16-10(15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,14,15,16,17)
InChIKeyUOTNJZIEJSLQHG-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.91
Rot. Bonds1

About 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine

8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine (PubChem CID 19417931) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine
PubChem CID19417931
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine
SMILESClc1ncc2[nH]c(C3CC4CCC3C4)nc2n1
InChIInChI=1S/C12H13ClN4/c13-12-14-5-9-11(17-12)16-10(15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,14,15,16,17)
InChIKeyUOTNJZIEJSLQHG-UHFFFAOYSA-N
XLogP2.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine?
The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine (CID 19417931) is 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine is Clc1ncc2[nH]c(C3CC4CCC3C4)nc2n1.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine?
The InChIKey is UOTNJZIEJSLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-12-14-5-9-11(17-12)16-10(15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H,14,15,16,17).
What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine?
8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine has a molecular weight of 248.72 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanyl)-2-chloro-7H-purine is sourced from PubChem (CID 19417931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).