9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane

C14H21N6+ — CID 78225449

IUPAC9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane
SMILESc1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)/p+1
InChIKeySLPPJSSITOXUMX-UHFFFAOYSA-O
MW273.36 g/mol
LogP0.44
Rot. Bonds1

About 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane

9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane (PubChem CID 78225449) has the molecular formula C14H21N6+ and a molecular weight of 273.36 g/mol. Its IUPAC name is 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane
PubChem CID78225449
Molecular FormulaC14H21N6+
Molecular Weight273.36 g/mol
Exact Mass273.18
IUPAC Name9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane
SMILESc1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)/p+1
InChIKeySLPPJSSITOXUMX-UHFFFAOYSA-O
XLogP0.44
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane?
The IUPAC name of 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane (CID 78225449) is 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane.
What is the SMILES notation for 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane?
The canonical SMILES for 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane is c1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane?
The InChIKey is SLPPJSSITOXUMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)/p+1.
What are the key properties of 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane?
9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane has a molecular weight of 273.36 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7H-purin-6-yl)-9-aza-1-azoniaspiro[5.5]undecane is sourced from PubChem (CID 78225449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).