KXG

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate

Created: 2019-01-23
Last modified:  2020-01-22

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count8
Bond Count62
Aromatic Bond Count10
2D diagram of KXG
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate
FormulaC15 H23 N5 O13 P2 S
Molecular Weight575.381
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(C(C(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)S)O)O)O2)O)O)n4c3c(c(ncn3)N)nc4
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](S)[CH](O)[CH]4O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)S)O)O)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](S)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H]([C@H](O4)S)O)O)O)O)N
InChIInChI1.03 InChI=1S/C15H23N5O13P2S/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(36)32-6/h3-6,8-11,14-15,21-24,36H,1-2H2,(H,25,26)(H,27,28)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeyInChI1.03 AIFODOLMLYAQQN-KEOHHSTQSA-N

Related Resource References

Resource NameReference
PubChem 145829186