3VB
D-Threitol
| Created: | 2014-11-12 |
| Last modified: | 2015-06-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 18 |
| Chiral Atom Count | 2 |
| Bond Count | 17 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | D-Threitol |
| Systematic Name (OpenEye OEToolkits) | (2R,3R)-butane-1,2,3,4-tetrol |
| Formula | C4 H10 O4 |
| Molecular Weight | 122.12 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(O)C(O)CO |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(CO)O)O)O |
| Canonical SMILES | CACTVS | 3.385 | OC[C@@H](O)[C@H](O)CO |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C([C@H]([C@@H](CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 |
| InChIKey | InChI | 1.03 | UNXHWFMMPAWVPI-QWWZWVQMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 169019 |
| ChEBI | CHEBI:48300 |
| CCDC/CSD | SIRDIG, HESJOE |
