4EY

3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium

Created:2015-03-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge1
Atom Count39
Chiral Atom Count4
Bond Count40
Aromatic Bond Count6
2D diagram of 4EY

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Chemical Component Summary

Name3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
SynonymsDithiodinicotinic acid mononucleotide
Systematic Name (OpenEye OEToolkits)1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-pyridin-1-ium-3-carbothioic S-acid
FormulaC12 H15 N O8 P S2
Molecular Weight396.353
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
SMILESCACTVS3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
SMILESOpenEye OEToolkits2.0.7c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C=S
Canonical SMILESCACTVS3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=S
InChIInChI1.06 InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyInChI1.06 NSIYRWZYSRADIJ-GWOFURMSSA-O

Related Resource References

Resource NameReference
PubChem 137348235