About tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10053775) has the molecular formula C24H38N5O9P
and a molecular weight of 571.57 g/mol. Its IUPAC name is tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
|---|
| PubChem CID | 10053775 |
|---|
| Molecular Formula | C24H38N5O9P |
|---|
| Molecular Weight | 571.57 g/mol |
|---|
| Exact Mass | 571.24 |
|---|
| IUPAC Name | tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
|---|
| SMILES | CCOP(=O)(/C=C\CCOn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)OCC |
|---|
| InChI | InChI=1S/C24H38N5O9P/c1-10-35-39(32,36-11-2)15-13-12-14-34-28-16-25-17-18(28)26-20(27-19(17)33-9)29(21(30)37-23(3,4)5)22(31)38-24(6,7)8/h13,15-16H,10-12,14H2,1-9H3/b15-13- |
|---|
| InChIKey | GNIVPOWAJVYGHV-SQFISAMPSA-N |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 153.43 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 571.57 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate 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 tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10053775) is tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOP(=O)(/C=C\CCOn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)OCC.
What is the InChIKey of tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GNIVPOWAJVYGHV-SQFISAMPSA-N. The full InChI is InChI=1S/C24H38N5O9P/c1-10-35-39(32,36-11-2)15-13-12-14-34-28-16-25-17-18(28)26-20(27-19(17)33-9)29(21(30)37-23(3,4)5)22(31)38-24(6,7)8/h13,15-16H,10-12,14H2,1-9H3/b15-13-.
What are the key properties of tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 571.57 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10053775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).