[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfonyl-N-sulfooxy-pentanimidothioate

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Basic information

CAS: 74542-16-8
Standard SMILES: CS(=O)(=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WJMGSLJQEIYHOF-URYVQPGZSA-N
Molecular formula: C12H23NO11S3
Average molar mass: 453.5 g/mol
Monoisotopic mass: 453.04332407

Names & identifiers

Preferred name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfonyl-N-sulfooxy-pentanimidothioate
IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfonyl-N-sulfooxypentanimidothioate

Names & synonyms

DTXSID10996066Glucoerysolin (4-Methylsulfonylbutyl-GS)NS00094472C084101-S-[5-(Methanesulfonyl)-N-(sulfooxy)pentanimidoyl]-1-thiohexopyranose1-S-[5-(Methanesulfonyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfonyl-N-sulfooxy-pentanimidothioate5-mesyl-N-sulfoxy-thiovalerimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

Database identifiers

CAS: 74542-16-8
PubChem CID: 656541
DTXSID: DTXSID10996066

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 242 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 10
Heavy atoms: 27
Formal charge: 0
Complexity: 697

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Compound notes

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