8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione

C13H17N5O2 — CID 47370801

IUPAC8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CC3CCC2C3)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-6-7-3-4-8(18)5-7/h7-8H,3-6H2,1-2H3,(H,15,19,20)
InChIKeyNMSIRMQERTWBJI-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.05
Rot. Bonds1

About 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione

8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione (PubChem CID 47370801) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
PubChem CID47370801
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CC3CCC2C3)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-6-7-3-4-8(18)5-7/h7-8H,3-6H2,1-2H3,(H,15,19,20)
InChIKeyNMSIRMQERTWBJI-UHFFFAOYSA-N
XLogP-0.05
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione (CID 47370801) is 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione is Cn1c(N2CC3CCC2C3)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is NMSIRMQERTWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-16-9-10(17(2)13(20)15-11(9)19)14-12(16)18-6-7-3-4-8(18)5-7/h7-8H,3-6H2,1-2H3,(H,15,19,20).
What are the key properties of 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione?
8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 275.31 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 47370801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).