IOO

N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate

Created:2022-04-04
Last modified:  2022-08-22

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Chemical Details

Formal Charge1
Atom Count52
Chiral Atom Count4
Bond Count55
Aromatic Bond Count11
2D diagram of IOO
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Chemical Component Summary

Name N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate
Synonyms[(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
FormulaC17 H19 F2 N5 O8 P
Molecular Weight490.332
TypeL-RNA LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F)F
Canonical SMILESCACTVS3.385 NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)F)F
InChIInChI1.06 InChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1
InChIKeyInChI1.06 BIHPVAUGYOUOAQ-XNIJJKJLSA-O

Related Resource References

Resource NameReference
PubChem 163183790