Q4Z

[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate

Created:2020-05-12
Last modified:  2021-05-19

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count5
Bond Count32
Aromatic Bond Count0
2D diagram of Q4Z
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Chemical Component Summary

Name[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
Systematic Name (OpenEye OEToolkits)[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
FormulaC8 H13 N O8 S
Molecular Weight283.256
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1
SMILESOpenEye OEToolkits2.0.7CC1=[NH+]C2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O
Canonical SMILESCACTVS3.385 CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[S]([O-])(=O)=O)O[C@@H]2O1
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COS(=O)(=O)[O-])O)O
InChIInChI1.03 InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyInChI1.03 JTXHTZSXIURMTP-PVFLNQBWSA-N

Related Resource References

Resource NameReference
PubChem 25259821