About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate (PubChem CID 136953606) has the molecular formula C21H27FN5O8P
and a molecular weight of 527.45 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate.
Molecular Properties
| Compound Name | [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate |
|---|
| PubChem CID | 136953606 |
|---|
| Molecular Formula | C21H27FN5O8P |
|---|
| Molecular Weight | 527.45 g/mol |
|---|
| Exact Mass | 527.16 |
|---|
| IUPAC Name | [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate |
|---|
| SMILES | CC(C)COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1 |
|---|
| InChI | InChI=1S/C21H27FN5O8P/c1-14(2)9-32-21(29)33-12-35-36(30,34-10-15-4-3-5-16(22)8-15)13-31-7-6-27-11-24-17-18(27)25-20(23)26-19(17)28/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3,(H3,23,25,26,28) |
|---|
| InChIKey | SEWSONILNPPNKA-UHFFFAOYSA-N |
|---|
| XLogP | 3.01 |
|---|
| TPSA | 169.88 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 527.45 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate 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-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate (CID 136953606) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate is CC(C)COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The InChIKey is SEWSONILNPPNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN5O8P/c1-14(2)9-32-21(29)33-12-35-36(30,34-10-15-4-3-5-16(22)8-15)13-31-7-6-27-11-24-17-18(27)25-20(23)26-19(17)28/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3,(H3,23,25,26,28).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate has a molecular weight of 527.45 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate is sourced from PubChem (CID 136953606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).