UG9

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Created:2023-02-03
Last modified:  2023-04-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count49
Aromatic Bond Count10
2D diagram of UG9
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Chemical Component Summary

Name(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
FormulaC15 H20 I N5 O5 S
Molecular Weight509.319
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(I)c3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)I
Canonical SMILESCACTVS3.385 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)I
InChIInChI1.06 InChI=1S/C15H20IN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyInChI1.06 KWPUSSSCXHTEIW-TWBCTODHSA-N

Related Resource References

Resource NameReference
PubChem 167530898