9X8

thioacetyl-ADP-ribose

Created: 2017-07-22
Last modified:  2017-11-29

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count8
Bond Count67
Aromatic Bond Count10
2D diagram of 9X8
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Chemical Component Summary

Name thioacetyl-ADP-ribose
Systematic Name (OpenEye OEToolkits)~{O}-[(2~{S},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanethioate
FormulaC17 H25 N5 O14 P2 S
Molecular Weight617.418
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=S)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
SMILESOpenEye OEToolkits2.0.6CC(=S)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILESCACTVS3.385 CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChIInChI1.03 InChI=1S/C17H25N5O14P2S/c1-6(39)33-13-11(24)8(35-17(13)26)3-32-38(29,30)36-37(27,28)31-2-7-10(23)12(25)16(34-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,23-26H,2-3H2,1H3,(H,27,28)(H,29,30)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
InChIKeyInChI1.03 KCGNVGFYYIVLLI-DLFWLGJNSA-N

Related Resource References

Resource NameReference
PubChem 137348871