7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione

C18H27N5O4 — CID 110180881

IUPAC7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(O)C3)n(C)c1=O
InChIInChI=1S/C18H27N5O4/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/h11-14,24H,3-10H2,1-2H3
InChIKeyFMWNMOIYKZFTJM-UHFFFAOYSA-N
MW377.45 g/mol
LogP-0.56
Rot. Bonds6

About 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110180881) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110180881
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(O)C3)n(C)c1=O
InChIInChI=1S/C18H27N5O4/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/h11-14,24H,3-10H2,1-2H3
InChIKeyFMWNMOIYKZFTJM-UHFFFAOYSA-N
XLogP-0.56
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
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
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione (CID 110180881) is 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOCCN2C3CCC2CC(O)C3)n(C)c1=O.
What is the InChIKey of 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FMWNMOIYKZFTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/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/h11-14,24H,3-10H2,1-2H3.
What are the key properties of 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 377.45 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110180881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).