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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6 entries where 4EY is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	39
Chiral Atom Count	4
Bond Count	40
Aromatic Bond Count	6

2D diagram of 4EY

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Chemical Component Summary
Name	3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
Synonyms	Dithiodinicotinic 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
Formula	C₁₂ H₁₅ N O₈ P S₂
Molecular Weight	396.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
SMILES	CACTVS	3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
SMILES	OpenEye OEToolkits	2.0.7	c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C=S
Canonical SMILES	CACTVS	3.385	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 SMILES	OpenEye OEToolkits	2.0.7	c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=S
InChI	InChI	1.06	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
InChIKey	InChI	1.06	NSIYRWZYSRADIJ-GWOFURMSSA-O

Related Resource References

Resource Name	Reference
PubChem	137348235

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