About 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 45137773) has the molecular formula C15H20FN5O4S
and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione |
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| PubChem CID | 45137773 |
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| Molecular Formula | C15H20FN5O4S |
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| Molecular Weight | 384.42 g/mol |
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| Exact Mass | 384.12 |
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| IUPAC Name | 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione |
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| SMILES | Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cc2cn(CC[18F])nn2)c1=O |
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| InChI | InChI=1S/C15H20FN5O4S/c1-9-5-20(13-4-11(23)12(8-22)26-13)15(25)21(14(9)24)7-10-6-19(3-2-16)18-17-10/h5-6,11-13,22-23H,2-4,7-8H2,1H3/t11?,12-,13?/m1/s1/i16-1 |
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| InChIKey | LBXLZMQXKRHNPA-IYHWPCFGSA-N |
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| XLogP | -0.71 |
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| TPSA | 115.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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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 | 384.42 |
| LogP ≤ 5 | -0.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 45137773) is 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cc2cn(CC[18F])nn2)c1=O.
What is the InChIKey of 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LBXLZMQXKRHNPA-IYHWPCFGSA-N. The full InChI is InChI=1S/C15H20FN5O4S/c1-9-5-20(13-4-11(23)12(8-22)26-13)15(25)21(14(9)24)7-10-6-19(3-2-16)18-17-10/h5-6,11-13,22-23H,2-4,7-8H2,1H3/t11?,12-,13?/m1/s1/i16-1.
What are the key properties of 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 384.42 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 45137773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).