3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid

C11H14N4O4 — CID 54398406

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-6(10(17)18)4-15-5-12-8-7(15)9(16)14(3)11(19)13(8)2/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyVLQZZTPOLRMVJX-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.85
Rot. Bonds3

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid (PubChem CID 54398406) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
PubChem CID54398406
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-6(10(17)18)4-15-5-12-8-7(15)9(16)14(3)11(19)13(8)2/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyVLQZZTPOLRMVJX-UHFFFAOYSA-N
XLogP-0.85
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid 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

7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
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
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid (CID 54398406) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid is CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)O.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid?
The InChIKey is VLQZZTPOLRMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6(10(17)18)4-15-5-12-8-7(15)9(16)14(3)11(19)13(8)2/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid has a molecular weight of 266.26 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 54398406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).