PSX
[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
Created: | 2006-06-06 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 30 |
Chiral Atom Count | 3 |
Bond Count | 29 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID |
Systematic Name (OpenEye OEToolkits) | [(2S,3R,4S)-2,4-dihydroxy-3-methyl-hexyl]phosphonic acid |
Formula | C7 H17 O5 P |
Molecular Weight | 212.181 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=P(O)(O)CC(O)C(C(O)CC)C |
SMILES | CACTVS | 3.341 | CC[CH](O)[CH](C)[CH](O)C[P](O)(O)=O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(C)C(CP(=O)(O)O)O)O |
Canonical SMILES | CACTVS | 3.341 | CC[C@H](O)[C@@H](C)[C@H](O)C[P](O)(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CC[C@@H]([C@@H](C)[C@@H](CP(=O)(O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1 |
InChIKey | InChI | 1.03 | SBJOFBHUNGKURT-DSYKOEDSSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 9549234 |