beta-D-Mannopyranoside, 4-aminophenyl 1-thio-, hydrochloride (9CI)

HCID 71299485

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Basic information

CAS: 210049-19-7
Standard SMILES: Cl.Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: HKAFWLFFBCRHQI-ZYVSMTKISA-N
Molecular formula: C12H18ClNO5S
Average molar mass: 323.79 g/mol
Monoisotopic mass: 323.0594215

Names & identifiers

Preferred name: beta-D-Mannopyranoside, 4-aminophenyl 1-thio-, hydrochloride (9CI)
IUPAC: (2S,3S,4S,5S,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

Names & synonyms

1174234-26-44-Aminophenyl b-D-thiomannopyranoside HCl210049-19-7beta-D-Mannopyranoside, 4-aminophenyl 1-thio-, hydrochloride (9CI)(2S,3S,4S,5S,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochlorideC12H18ClNO5S4-Aminophenyl b-D-Thiomannopyranoside HydrochlorideMFCD001907514-Aminophenyl beta-D-Thiomannopyranoside HCl(2S,3S,4S,5S,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;hydrochloride

Database identifiers

CAS: 210049-19-7
PubChem CID: 71299485

Properties

Computed structural properties

Topological polar surface area: 141 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 287

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