UF9

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)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 Count59
Chiral Atom Count5
Bond Count62
Aromatic Bond Count16
2D diagram of UF9
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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-(2-phenylethynyl)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-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
FormulaC23 H25 N5 O5 S
Molecular Weight483.54
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O
Canonical SMILESCACTVS3.385 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O
InChIInChI1.06 InChI=1S/C23H25N5O5S/c24-15(23(31)32)8-9-34-11-16-18(29)19(30)22(33-16)28-10-14(7-6-13-4-2-1-3-5-13)17-20(25)26-12-27-21(17)28/h1-5,10,12,15-16,18-19,22,29-30H,8-9,11,24H2,(H,31,32)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
InChIKeyInChI1.06 ARBIWWNISHROOL-XVZIYINBSA-N

Related Resource References

Resource NameReference
PubChem 167530895