Summary

IMPPAT Phytochemical identifier: IMPHY001642

Phytochemical name: (2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol

Synonymous chemical names:
alpha-homonojirimycin

External chemical identifiers:
CID:159496, ZINC:ZINC000005131852, SureChEMBL:SCHEMBL2265531, MolPort-046-196-066

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Chemical structure information

SMILES:
OC[C@H]1N[C@H](CO)[C@H](C([C@H]1O)O)O

InChI:
InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1

InChIKey:
CLVUFWXGNIFGNC-QTSLKERKSA-N

DeepSMILES:
OC[C@H]N[C@H]CO))[C@H]C[C@H]6O))O))O

Functional groups:
CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Aminosugars and aminoglycosides

NP Classifier Class: Aminosugars

NP-Likeness score: 1.836

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Chemical structure download