About methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate
methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate (PubChem CID 130293876) has the molecular formula C22H26N5O9P
and a molecular weight of 535.45 g/mol. Its IUPAC name is methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate.
Molecular Properties
| Compound Name | methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate |
|---|
| PubChem CID | 130293876 |
|---|
| Molecular Formula | C22H26N5O9P |
|---|
| Molecular Weight | 535.45 g/mol |
|---|
| Exact Mass | 535.15 |
|---|
| IUPAC Name | methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate |
|---|
| SMILES | COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(=O)(OC)OC |
|---|
| InChI | InChI=1S/C22H26N5O9P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-36-21(20(30)33-2)37(32,34-3)35-4/h5-9,12,14,21H,10-11,13H2,1-4H3 |
|---|
| InChIKey | UQYFHKDDPIHBGA-UHFFFAOYSA-N |
|---|
| XLogP | 0.65 |
|---|
| TPSA | 162.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.45 |
| LogP ≤ 5 | 0.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate 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 methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate (CID 130293876) is methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OCCn1cc(Cn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)nn1)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is UQYFHKDDPIHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O9P/c1-15-12-25(22(31)27(18(15)28)19(29)16-8-6-5-7-9-16)13-17-14-26(24-23-17)10-11-36-21(20(30)33-2)37(32,34-3)35-4/h5-9,12,14,21H,10-11,13H2,1-4H3.
What are the key properties of methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 535.45 g/mol, XLogP of 0.65, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]ethoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 130293876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).