6-(Hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2,3,5-triol

HCID 455950

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Basic information

CAS: 159495-64-4
Standard SMILES: OCC1OC(SC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
InChIKey: XRTVCRDMGYFFNB-UHFFFAOYSA-N
Molecular formula: C12H22O10S
Average molar mass: 358.36 g/mol
Monoisotopic mass: 358.09336807

Names & identifiers

Preferred name: 6-(Hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2,3,5-triol
IUPAC: 6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,3,5-triol

Names & synonyms

Thionigerose-betaThionigerose-alpha6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2,3,5-triol3-S-(.alpha.-D-Glucopyranosyl)-3-thio-.beta.-D-glucopyranose3-S-(.alpha.-D-Glucopyranosyl)-3-thio-.alpha.-D-glucopyranose

Database identifiers

CAS: 159495-64-4
PubChem CID: 455950

Properties

Computed structural properties

XLogP: -3.4
Topological polar surface area: 206 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 11
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 387

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