E3K

azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium

Created: 2018-02-15
Last modified:  2019-03-13

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Chemical Details

Formal Charge1
Atom Count49
Chiral Atom Count4
Bond Count51
Aromatic Bond Count10
2D diagram of E3K
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Chemical Component Summary

Nameazanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Systematic Name (OpenEye OEToolkits)azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
FormulaC14 H20 N9 O4 S2
Molecular Weight442.497
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCCS)nc12
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)C3C(C(C(O3)CN=[N+]=N)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCCS)nc12
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
InChIInChI1.03 InChI=1S/C14H19N9O4S2/c15-11-8-12(19-5-18-11)23(14(21-8)29-4-7(24)17-1-2-28)13-10(26)9(25)6(27-13)3-20-22-16/h5-6,9-10,13,16,25-26H,1-4H2,(H3-,15,17,18,19,24,28)/p+1/t6-,9-,10-,13-/m1/s1
InChIKeyInChI1.03 NHSXSGMIRVLMKS-ZRFIDHNTSA-O

Related Resource References

Resource NameReference
PubChem 137530093