8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane

C11H12ClN5O — CID 59605463

IUPAC8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane
SMILESClc1nc(N2C3CCC2COC3)c2[nH]cnc2n1
InChIInChI=1S/C11H12ClN5O/c12-11-15-9-8(13-5-14-9)10(16-11)17-6-1-2-7(17)4-18-3-6/h5-7H,1-4H2,(H,13,14,15,16)
InChIKeyZBYRTVFDZTXWQT-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.37
Rot. Bonds1

About 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane

8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 59605463) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID59605463
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane
SMILESClc1nc(N2C3CCC2COC3)c2[nH]cnc2n1
InChIInChI=1S/C11H12ClN5O/c12-11-15-9-8(13-5-14-9)10(16-11)17-6-1-2-7(17)4-18-3-6/h5-7H,1-4H2,(H,13,14,15,16)
InChIKeyZBYRTVFDZTXWQT-UHFFFAOYSA-N
XLogP1.37
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane (CID 59605463) is 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane is Clc1nc(N2C3CCC2COC3)c2[nH]cnc2n1.
What is the InChIKey of 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is ZBYRTVFDZTXWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-11-15-9-8(13-5-14-9)10(16-11)17-6-1-2-7(17)4-18-3-6/h5-7H,1-4H2,(H,13,14,15,16).
What are the key properties of 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane?
8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 265.70 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 59605463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).