diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate

C16H22N4O4 — CID 102476127

IUPACdiethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)(C)n1cnc2cncnc21)C(=O)OCC
InChIInChI=1S/C16H22N4O4/c1-5-23-14(21)11(15(22)24-6-2)7-16(3,4)20-10-19-12-8-17-9-18-13(12)20/h8-11H,5-7H2,1-4H3
InChIKeyITWDVZKBXJOHDB-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.69
Rot. Bonds7

About diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate

diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate (PubChem CID 102476127) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate
PubChem CID102476127
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namediethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)(C)n1cnc2cncnc21)C(=O)OCC
InChIInChI=1S/C16H22N4O4/c1-5-23-14(21)11(15(22)24-6-2)7-16(3,4)20-10-19-12-8-17-9-18-13(12)20/h8-11H,5-7H2,1-4H3
InChIKeyITWDVZKBXJOHDB-UHFFFAOYSA-N
XLogP1.69
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate (CID 102476127) is diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate is CCOC(=O)C(CC(C)(C)n1cnc2cncnc21)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate?
The InChIKey is ITWDVZKBXJOHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-23-14(21)11(15(22)24-6-2)7-16(3,4)20-10-19-12-8-17-9-18-13(12)20/h8-11H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate?
diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate has a molecular weight of 334.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate is sourced from PubChem (CID 102476127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).