YTW

(3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol

Created: 2018-11-30
Last modified:  2019-10-09

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count6
Bond Count30
Aromatic Bond Count0
2D diagram of YTW
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
Systematic Name (OpenEye OEToolkits)(3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
FormulaC7 H13 N O7 S
Molecular Weight255.246
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12
SMILESOpenEye OEToolkits2.0.6C(C1C(C(C(C2C1OS(=O)(=O)N2)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12
Canonical SMILESOpenEye OEToolkits2.0.6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)N2)O)O)O)O
InChIInChI1.03 InChI=1S/C7H13NO7S/c9-1-2-4(10)6(12)5(11)3-7(2)15-16(13,14)8-3/h2-12H,1H2/t2-,3-,4+,5+,6+,7+/m1/s1
InChIKeyInChI1.03 LDXSPHJOJCEWFB-MREPKMFUSA-N

Related Resource References

Resource NameReference
PubChem 139208910