About 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014092) has the molecular formula C24H25FN5O7P
and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
Molecular Properties
| Compound Name | 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one |
|---|
| PubChem CID | 137014092 |
|---|
| Molecular Formula | C24H25FN5O7P |
|---|
| Molecular Weight | 545.46 g/mol |
|---|
| Exact Mass | 545.15 |
|---|
| IUPAC Name | 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one |
|---|
| SMILES | COc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1 |
|---|
| InChI | InChI=1S/C24H25FN5O7P/c1-34-19-7-5-17(6-8-19)20(31)13-37-38(33,36-12-16-3-2-4-18(25)11-16)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32) |
|---|
| InChIKey | WPRQAJWOYIQMHV-UHFFFAOYSA-N |
|---|
| XLogP | 3.13 |
|---|
| TPSA | 160.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.46 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one 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 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014092) is 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is WPRQAJWOYIQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O7P/c1-34-19-7-5-17(6-8-19)20(31)13-37-38(33,36-12-16-3-2-4-18(25)11-16)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32).
What are the key properties of 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 545.46 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).