P9V

(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol

Created: 2019-08-06
Last modified:  2020-08-19

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count4
Bond Count30
Aromatic Bond Count0
2D diagram of P9V

Chemical Component Summary

Name(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{S},5~{R})-2-(2-methylsulfanylethyl)piperidine-3,4,5-triol
FormulaC8 H17 N O3 S
Molecular Weight207.29
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CSCCC1NCC(C(C1O)O)O
SMILESCACTVS3.385CSCC[CH]1NC[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CSCCC1C(C(C(CN1)O)O)O
Canonical SMILESCACTVS3.385 CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 CSCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O
InChIInChI1.03 InChI=1S/C8H17NO3S/c1-13-3-2-5-7(11)8(12)6(10)4-9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyInChI1.03 ZTGUKWHBLOJEPU-NGJRWZKOSA-N

Related Resource References

Resource NameReference
PubChem 154572772