About [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
[(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 177220248) has the molecular formula C21H21N2O6P
and a molecular weight of 428.38 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.
Molecular Properties
| Compound Name | [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate |
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| PubChem CID | 177220248 |
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| Molecular Formula | C21H21N2O6P |
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| Molecular Weight | 428.38 g/mol |
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| Exact Mass | 428.11 |
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| IUPAC Name | [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate |
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| SMILES | COP(=O)(O)O[C@@H]1C[C@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)OC1CO |
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| InChI | InChI=1S/C21H21N2O6P/c1-27-30(25,26)29-19-12-21(28-20(19)13-24)23-17-7-3-2-6-15(17)16-11-14(5-4-10-22)8-9-18(16)23/h2-9,11,19-21,24H,12-13H2,1H3,(H,25,26)/b5-4+/t19-,20?,21-/m1/s1 |
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| InChIKey | OWCLNPRUBYJMLY-ATTCOWDRSA-N |
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| XLogP | 3.74 |
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| TPSA | 113.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 428.38 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 177220248) is [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)O[C@@H]1C[C@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)OC1CO.
What is the InChIKey of [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is OWCLNPRUBYJMLY-ATTCOWDRSA-N. The full InChI is InChI=1S/C21H21N2O6P/c1-27-30(25,26)29-19-12-21(28-20(19)13-24)23-17-7-3-2-6-15(17)16-11-14(5-4-10-22)8-9-18(16)23/h2-9,11,19-21,24H,12-13H2,1H3,(H,25,26)/b5-4+/t19-,20?,21-/m1/s1.
What are the key properties of [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
[(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 428.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[(E)-2-cyanoethenyl]carbazol-9-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 177220248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).