JT3

[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid

Created: 2022-05-09
Last modified:  2023-05-17

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count17
2D diagram of JT3
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Chemical Component Summary

Name[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
FormulaC20 H11 F5 N3 O5 P S
Molecular Weight531.349
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[P](O)(=O)C=Cc1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4C(=O)NC=Nc34
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F
Canonical SMILESCACTVS3.385 O[P](O)(=O)\C=C\c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4C(=O)NC=Nc34
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F
InChIInChI1.06 InChI=1S/C20H11F5N3O5PS/c21-12-13(22)15(24)19(16(25)14(12)23)33-9-2-1-3-10(8(9)4-5-34(30,31)32)35-11-6-26-18-17(11)27-7-28-20(18)29/h1-7,26H,(H,27,28,29)(H2,30,31,32)/b5-4+
InChIKeyInChI1.06 HKNCSGKFKMZWJG-SNAWJCMRSA-N

Related Resource References

Resource NameReference
PubChem 168059294