7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

C13H16N6O4 — CID 70414027

IUPAC7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C13H16N6O4/c1-4-22-6-9-15-8(16-23-9)5-19-7-14-11-10(19)12(20)18(3)13(21)17(11)2/h7H,4-6H2,1-3H3
InChIKeyILBGMRYOGGLMHX-UHFFFAOYSA-N
MW320.31 g/mol
LogP-0.60
Rot. Bonds5

About 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 70414027) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID70414027
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C13H16N6O4/c1-4-22-6-9-15-8(16-23-9)5-19-7-14-11-10(19)12(20)18(3)13(21)17(11)2/h7H,4-6H2,1-3H3
InChIKeyILBGMRYOGGLMHX-UHFFFAOYSA-N
XLogP-0.60
TPSA109.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]purine-2,6-dione
CID 18147410
7-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 31529868
1,3-dimethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]purine-2,6-dione
CID 154781046
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40672171
7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione
CID 67824638
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 70414027) is 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCOCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1.
What is the InChIKey of 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ILBGMRYOGGLMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-4-22-6-9-15-8(16-23-9)5-19-7-14-11-10(19)12(20)18(3)13(21)17(11)2/h7H,4-6H2,1-3H3.
What are the key properties of 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 320.31 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 70414027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).