7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione

C11H16N4O4 — CID 140979198

IUPAC7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC
InChIInChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7(18-3)19-4/h6-7H,5H2,1-4H3
InChIKeyWUIMHDSPSQXXIW-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.95
Rot. Bonds4

About 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione

7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 140979198) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID140979198
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC
InChIInChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7(18-3)19-4/h6-7H,5H2,1-4H3
InChIKeyWUIMHDSPSQXXIW-UHFFFAOYSA-N
XLogP-0.95
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 101071306
CID 101071306
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 140979198) is 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione is COC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC.
What is the InChIKey of 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WUIMHDSPSQXXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7(18-3)19-4/h6-7H,5H2,1-4H3.
What are the key properties of 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione?
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 268.27 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 140979198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).