3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate

C20H24N4O5 — CID 8911675

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1
InChIInChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)29-11-16(25)28-7-5-6-24-19(26)17-18(21-12-22(17)3)23(4)20(24)27/h8-10,12H,5-7,11H2,1-4H3
InChIKeyRTSLWKPEIPVGKL-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.06
Rot. Bonds7

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8911675) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
PubChem CID8911675
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1
InChIInChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)29-11-16(25)28-7-5-6-24-19(26)17-18(21-12-22(17)3)23(4)20(24)27/h8-10,12H,5-7,11H2,1-4H3
InChIKeyRTSLWKPEIPVGKL-UHFFFAOYSA-N
XLogP1.06
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate 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

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
CID 18085231
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate (CID 8911675) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is RTSLWKPEIPVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-8-14(2)10-15(9-13)29-11-16(25)28-7-5-6-24-19(26)17-18(21-12-22(17)3)23(4)20(24)27/h8-10,12H,5-7,11H2,1-4H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 400.44 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8911675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).