Thionigerose
Basic information
- CAS
159495-64-4- Standard SMILES
OC[C@H]1O[C@H](S[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
XRTVCRDMGYFFNB-NMCXEIBESA-N- Molecular formula
- C12H22O10S
- Average molar mass
- 358.36 g/mol
- Monoisotopic mass
- 358.09336807
Overview
RN refers to (alpha-D-gluco)-stereoisomer; structure in first source
Names & identifiers
- Preferred name
- Thionigerose
- IUPAC
- (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,3,5-triol
Names & synonyms
Thionigerose3-S-Glucopyranosyl-3-thioglucose159495-64-43-S-(alpha-D-Glucopyranosyl)-3-thio-D-glucoseRefChem:1895863-S-alpha-D-glucopyranosyl-3-thio-alpha-D-Glucopyranose(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,3,5-triolDTXSID809361113-S-Hexopyranosyl-3-thiohexopyranosealpha-D-Glucopyranose, 3-S-alpha-D-glucopyranosyl-3-thio-
Database identifiers
- CAS
159495-64-4- PubChem CID
- 72432
- DTXSID
DTXSID80936111
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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