About [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate (PubChem CID 10393842) has the molecular formula C33H51N2O6P
and a molecular weight of 602.75 g/mol. Its IUPAC name is [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate |
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| PubChem CID | 10393842 |
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| Molecular Formula | C33H51N2O6P |
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| Molecular Weight | 602.75 g/mol |
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| Exact Mass | 602.35 |
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| IUPAC Name | [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1 |
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| InChI | InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m1/s1 |
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| InChIKey | XHZMTTZICDAOHN-HWNQJZBBSA-N |
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| XLogP | 7.83 |
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| TPSA | 117.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.75 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate (CID 10393842) is [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate?
The InChIKey is XHZMTTZICDAOHN-HWNQJZBBSA-N. The full InChI is InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m1/s1.
What are the key properties of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate?
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate has a molecular weight of 602.75 g/mol, XLogP of 7.83, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] dihydrogen phosphate is sourced from PubChem (CID 10393842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).