About [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate
[4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate (PubChem CID 176866226) has the molecular formula C17H30N4O8P2-2
and a molecular weight of 480.40 g/mol. Its IUPAC name is [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate.
Molecular Properties
| Compound Name | [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate |
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| PubChem CID | 176866226 |
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| Molecular Formula | C17H30N4O8P2-2 |
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| Molecular Weight | 480.40 g/mol |
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| Exact Mass | 480.15 |
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| IUPAC Name | [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate |
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| SMILES | CP(=O)([O-])OCCCCc1cn(CCCC(=O)N2CC(O)CC2COP(C)(=O)[O-])nn1 |
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| InChI | InChI=1S/C17H32N4O8P2/c1-30(24,25)28-9-4-3-6-14-11-20(19-18-14)8-5-7-17(23)21-12-16(22)10-15(21)13-29-31(2,26)27/h11,15-16,22H,3-10,12-13H2,1-2H3,(H,24,25)(H,26,27)/p-2 |
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| InChIKey | ZIBIZBRJMUMCRJ-UHFFFAOYSA-L |
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| XLogP | -0.26 |
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| TPSA | 169.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.40 |
| LogP ≤ 5 | -0.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?
The IUPAC name of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate (CID 176866226) is [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate.
What is the SMILES notation for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?
The canonical SMILES for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate is CP(=O)([O-])OCCCCc1cn(CCCC(=O)N2CC(O)CC2COP(C)(=O)[O-])nn1.
What is the InChIKey of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?
The InChIKey is ZIBIZBRJMUMCRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H32N4O8P2/c1-30(24,25)28-9-4-3-6-14-11-20(19-18-14)8-5-7-17(23)21-12-16(22)10-15(21)13-29-31(2,26)27/h11,15-16,22H,3-10,12-13H2,1-2H3,(H,24,25)(H,26,27)/p-2.
What are the key properties of [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate?
[4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate has a molecular weight of 480.40 g/mol, XLogP of -0.26, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-[4-[4-[4-[methyl(oxido)phosphoryl]oxybutyl]triazol-1-yl]butanoyl]pyrrolidin-2-yl]methoxy-methylphosphinate is sourced from PubChem (CID 176866226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).