Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
C22H28F3N4O8P — CID 130425712
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](F)(CF)C1O)Oc1ccccc1
InChIInChI=1S/C22H28F3N4O8P/c1-12(2)35-19(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-10-16-17(30)22(25,11-23)20(36-16)29-9-15(24)18(26)27-21(29)32/h4-9,12-13,16-17,20,30H,10-11H2,1-3H3,(H,28,33)(H2,26,27,32)/t13-,16+,17?,20+,22+,38?/m0/s1
InChIKeyLEJZORJONOPTFS-BUKWDTRDSA-N
MW564.45 g/mol
LogP2.03
Rot. Bonds11
About Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130425712) has the molecular formula C22H28F3N4O8P and a molecular weight of 564.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
Molecular Properties
| Compound Name | Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate |
|---|---|
| PubChem CID | 130425712 |
| Molecular Formula | C22H28F3N4O8P |
| Molecular Weight | 564.45 g/mol |
| Exact Mass | 564.16 |
| IUPAC Name | propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate |
| SMILES | CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](F)(CF)C1O)Oc1ccccc1 |
| InChI | InChI=1S/C22H28F3N4O8P/c1-12(2)35-19(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-10-16-17(30)22(25,11-23)20(36-16)29-9-15(24)18(26)27-21(29)32/h4-9,12-13,16-17,20,30H,10-11H2,1-3H3,(H,28,33)(H2,26,27,32)/t13-,16+,17?,20+,22+,38?/m0/s1 |
| InChIKey | LEJZORJONOPTFS-BUKWDTRDSA-N |
| XLogP | 2.03 |
| TPSA | 164.23 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 564.45 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130425712) is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](F)(CF)C1O)Oc1ccccc1.
What is the InChIKey of Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is LEJZORJONOPTFS-BUKWDTRDSA-N. The full InChI is InChI=1S/C22H28F3N4O8P/c1-12(2)35-19(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-10-16-17(30)22(25,11-23)20(36-16)29-9-15(24)18(26)27-21(29)32/h4-9,12-13,16-17,20,30H,10-11H2,1-3H3,(H,28,33)(H2,26,27,32)/t13-,16+,17?,20+,22+,38?/m0/s1.
What are the key properties of Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 564.45 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130425712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 130425712 — identifiers, structure, computed properties (public domain)
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