About [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate (PubChem CID 155322327) has the molecular formula C24H19N5O3S2
and a molecular weight of 489.58 g/mol. Its IUPAC name is [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate.
Molecular Properties
| Compound Name | [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate |
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| PubChem CID | 155322327 |
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| Molecular Formula | C24H19N5O3S2 |
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| Molecular Weight | 489.58 g/mol |
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| Exact Mass | 489.09 |
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| IUPAC Name | [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate |
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| SMILES | Nc1ncnc2c1c(C#Cc1ccccc1)nn2C[C@H]1SS(=O)CC1OC(=O)c1ccccc1 |
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| InChI | InChI=1S/C24H19N5O3S2/c25-22-21-18(12-11-16-7-3-1-4-8-16)28-29(23(21)27-15-26-22)13-20-19(14-34(31)33-20)32-24(30)17-9-5-2-6-10-17/h1-10,15,19-20H,13-14H2,(H2,25,26,27)/t19?,20-,34?/m1/s1 |
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| InChIKey | BYRCSGUZJQHIPU-VNSUXBQLSA-N |
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| XLogP | 2.81 |
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| TPSA | 112.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 489.58 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The IUPAC name of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate (CID 155322327) is [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate.
What is the SMILES notation for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The canonical SMILES for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate is Nc1ncnc2c1c(C#Cc1ccccc1)nn2C[C@H]1SS(=O)CC1OC(=O)c1ccccc1.
What is the InChIKey of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The InChIKey is BYRCSGUZJQHIPU-VNSUXBQLSA-N. The full InChI is InChI=1S/C24H19N5O3S2/c25-22-21-18(12-11-16-7-3-1-4-8-16)28-29(23(21)27-15-26-22)13-20-19(14-34(31)33-20)32-24(30)17-9-5-2-6-10-17/h1-10,15,19-20H,13-14H2,(H2,25,26,27)/t19?,20-,34?/m1/s1.
What are the key properties of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate has a molecular weight of 489.58 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate is sourced from PubChem (CID 155322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).