About 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol
2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol (PubChem CID 58461582) has the molecular formula C20H26N2O10P2-4
and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol.
Molecular Properties
| Compound Name | 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol |
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| PubChem CID | 58461582 |
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| Molecular Formula | C20H26N2O10P2-4 |
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| Molecular Weight | 516.38 g/mol |
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| Exact Mass | 516.11 |
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| IUPAC Name | 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol |
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| SMILES | O=P([O-])([O-])CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])[O-] |
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| InChI | InChI=1S/C20H30N2O10P2/c23-11-15-5-6-20(26)17(7-15)9-22(14-34(30,31)32)18(12-24)10-21(13-33(27,28)29)8-16-3-1-2-4-19(16)25/h1-7,18,23-26H,8-14H2,(H2,27,28,29)(H2,30,31,32)/p-4 |
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| InChIKey | XHSVAONVXCKJKB-UHFFFAOYSA-J |
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| XLogP | -2.00 |
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| TPSA | 213.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.38 |
| LogP ≤ 5 | -2.00 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?
The IUPAC name of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol (CID 58461582) is 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?
The canonical SMILES for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol is O=P([O-])([O-])CN(Cc1ccccc1O)CC(CO)N(Cc1cc(CO)ccc1O)CP(=O)([O-])[O-].
What is the InChIKey of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?
The InChIKey is XHSVAONVXCKJKB-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H30N2O10P2/c23-11-15-5-6-20(26)17(7-15)9-22(14-34(30,31)32)18(12-24)10-21(13-33(27,28)29)8-16-3-1-2-4-19(16)25/h1-7,18,23-26H,8-14H2,(H2,27,28,29)(H2,30,31,32)/p-4.
What are the key properties of 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol?
2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol has a molecular weight of 516.38 g/mol, XLogP of -2.00, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol is sourced from PubChem (CID 58461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).