1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione

C14H20N4O4 — CID 129249496

IUPAC1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOC2CCCCO2)n(C)c1=O
InChIInChI=1S/C14H20N4O4/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)6-8-22-10-5-3-4-7-21-10/h9-10H,3-8H2,1-2H3
InChIKeyKBFUAZGXLYDXSQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.02
Rot. Bonds4

About 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione (PubChem CID 129249496) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
PubChem CID129249496
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOC2CCCCO2)n(C)c1=O
InChIInChI=1S/C14H20N4O4/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)6-8-22-10-5-3-4-7-21-10/h9-10H,3-8H2,1-2H3
InChIKeyKBFUAZGXLYDXSQ-UHFFFAOYSA-N
XLogP-0.02
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
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
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110180881
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
5-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 86687194
1,3-dimethyl-7-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)purine-2,6-dione
CID 560178
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione (CID 129249496) is 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCOC2CCCCO2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione?
The InChIKey is KBFUAZGXLYDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)6-8-22-10-5-3-4-7-21-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione has a molecular weight of 308.34 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione is sourced from PubChem (CID 129249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).