About (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+)
(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) (PubChem CID 172806288) has the molecular formula C20H26N2O8Pt
and a molecular weight of 617.51 g/mol. Its IUPAC name is (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+).
Molecular Properties
| Compound Name | (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) |
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| PubChem CID | 172806288 |
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| Molecular Formula | C20H26N2O8Pt |
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| Molecular Weight | 617.51 g/mol |
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| Exact Mass | 617.13 |
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| IUPAC Name | (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) |
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| SMILES | CC(=O)C1=C([O-])C(C)OC1=O.CC(=O)C1=C([O-])[C@H](C)OC1=O.[NH-]C1CCCCC1[NH-].[Pt+4] |
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| InChI | InChI=1S/2C7H8O4.C6H12N2.Pt/c2*1-3(8)5-6(9)4(2)11-7(5)10;7-5-3-1-2-4-6(5)8;/h2*4,9H,1-2H3;5-8H,1-4H2;/q;;-2;+4/p-2/t4-;;;/m0.../s1 |
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| InChIKey | PHWOOTRKXNOARD-WJXVXWFNSA-L |
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| XLogP | 0.67 |
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| TPSA | 180.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 617.51 |
| LogP ≤ 5 | 0.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+)?
The IUPAC name of (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) (CID 172806288) is (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+).
What is the SMILES notation for (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+)?
The canonical SMILES for (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) is CC(=O)C1=C([O-])C(C)OC1=O.CC(=O)C1=C([O-])[C@H](C)OC1=O.[NH-]C1CCCCC1[NH-].[Pt+4].
What is the InChIKey of (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+)?
The InChIKey is PHWOOTRKXNOARD-WJXVXWFNSA-L. The full InChI is InChI=1S/2C7H8O4.C6H12N2.Pt/c2*1-3(8)5-6(9)4(2)11-7(5)10;7-5-3-1-2-4-6(5)8;/h2*4,9H,1-2H3;5-8H,1-4H2;/q;;-2;+4/p-2/t4-;;;/m0.../s1.
What are the key properties of (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+)?
(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) has a molecular weight of 617.51 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;(2-azanidylcyclohexyl)azanide;platinum(4+) is sourced from PubChem (CID 172806288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).