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

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

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Related Compounds

3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 82466111
8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193016
8-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193015
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
8-bromo-3-cyclopropyl-7-methylpurine-2,6-dione
CID 129249128
1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154865228
(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135088817
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479

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).