3RI

(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol

Created:2011-04-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count4
Bond Count31
Aromatic Bond Count0
2D diagram of 3RI

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Chemical Component Summary

Name(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
Systematic Name (OpenEye OEToolkits)(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
FormulaC8 H17 N O5
Molecular Weight207.224
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1CN(CCO)CC(O)C(O)C1O
SMILESCACTVS3.370OCCN1C[CH](O)[CH](O)[CH](O)[CH](O)C1
SMILESOpenEye OEToolkits1.7.0C1C(C(C(C(CN1CCO)O)O)O)O
Canonical SMILESCACTVS3.370 OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
Canonical SMILESOpenEye OEToolkits1.7.0 C1[C@@H]([C@H]([C@@H]([C@H](CN1CCO)O)O)O)O
InChIInChI1.03 InChI=1S/C8H17NO5/c10-2-1-9-3-5(11)7(13)8(14)6(12)4-9/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyInChI1.03 VWGJHYNWDXVPIU-RULNZFCNSA-N

Related Resource References

Resource NameReference
PubChem 10584440