UH2

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[2-(1~{H}-benzimidazol-2-yl)ethynyl]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 Count62
Chiral Atom Count5
Bond Count66
Aromatic Bond Count20
2D diagram of UH2
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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-(1~{H}-benzimidazol-2-yl)ethynyl]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-(1~{H}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
FormulaC24 H25 N7 O5 S
Molecular Weight523.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3[nH]c4ccccc4n3)c5c(N)ncnc25)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)[nH]c(n2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)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#Cc3[nH]c4ccccc4n3)c5c(N)ncnc25)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)[nH]c(n2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CSCC[C@@H](C(=O)O)N)O)O
InChIInChI1.06 InChI=1S/C24H25N7O5S/c25-13(24(34)35)7-8-37-10-16-19(32)20(33)23(36-16)31-9-12(18-21(26)27-11-28-22(18)31)5-6-17-29-14-3-1-2-4-15(14)30-17/h1-4,9,11,13,16,19-20,23,32-33H,7-8,10,25H2,(H,29,30)(H,34,35)(H2,26,27,28)/t13-,16+,19+,20+,23+/m0/s1
InChIKeyInChI1.06 PYEFDSOFRINBSR-IMYLTZEYSA-N

Related Resource References

Resource NameReference
PubChem 167530897