NR3

(1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate

Created: 2010-01-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count9
Bond Count50
Aromatic Bond Count0
2D diagram of NR3
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Chemical Component Summary

Name(1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
Systematic Name (OpenEye OEToolkits)[(2S,3S,4R,5S,6S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxy-heptan-3-yl] sulfate
FormulaC12 H24 O12 S2
Molecular Weight424.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352OC[CH](O)[CH](O)[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
SMILESOpenEye OEToolkits1.7.0C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O
Canonical SMILESCACTVS3.352 OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
Canonical SMILESOpenEye OEToolkits1.7.0 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O
InChIInChI1.03 InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6+,7+,8+,9-,10-,11+,12+,25-/m0/s1
InChIKeyInChI1.03 OMKXVFDVAGCPBS-HTOPOKEGSA-N