1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride

C18H26ClN5O4 — CID 110180837

IUPAC1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(=O)C3)n(C)c1=O
InChIInChI=1S/C18H25N5O4.ClH/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)5-7-27-8-6-23-12-3-4-13(23)10-14(24)9-12;/h11-13H,3-10H2,1-2H3;1H
InChIKeyOXCYISJKIRQXSF-UHFFFAOYSA-N
MW411.89 g/mol
LogP0.07
Rot. Bonds6

About 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride

1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride (PubChem CID 110180837) has the molecular formula C18H26ClN5O4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
PubChem CID110180837
Molecular FormulaC18H26ClN5O4
Molecular Weight411.89 g/mol
Exact Mass411.17
IUPAC Name1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(=O)C3)n(C)c1=O
InChIInChI=1S/C18H25N5O4.ClH/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)5-7-27-8-6-23-12-3-4-13(23)10-14(24)9-12;/h11-13H,3-10H2,1-2H3;1H
InChIKeyOXCYISJKIRQXSF-UHFFFAOYSA-N
XLogP0.07
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110180881
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 57129559
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
CID 129249496
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride (CID 110180837) is 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(=O)C3)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride?
The InChIKey is OXCYISJKIRQXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4.ClH/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)5-7-27-8-6-23-12-3-4-13(23)10-14(24)9-12;/h11-13H,3-10H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 110180837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).