6OI

(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid

Created:2022-02-16
Last modified:  2022-09-07

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count3
Bond Count32
Aromatic Bond Count0
2D diagram of 6OI

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Chemical Component Summary

Name(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S},5~{S},6~{S})-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid
FormulaC7 H16 N2 O7 S
Molecular Weight272.276
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O
SMILESOpenEye OEToolkits2.0.7C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O
Canonical SMILESCACTVS3.385 N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O
InChIInChI1.03 InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1
InChIKeyInChI1.03 BPMKRAHMRLMOPA-ZLUOBGJFSA-N

Related Resource References

Resource NameReference
PubChem 164889259