66I

{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)

Created: 2021-08-02
Last modified:  2022-06-08

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count65
Aromatic Bond Count16
2D diagram of 66I
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Chemical Component Summary

Name{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-3-[bis(fluoranyl)methoxy]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
FormulaC20 H23 F2 N7 O9 S
Molecular Weight575.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(OC(F)F)c3c(N)ncnc32)C(O)C1O
SMILESCACTVS3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3nc(OC(F)F)c4c(N)ncnc34
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3c4c(c(ncn4)N)c(n3)OC(F)F)O)O)N)O
Canonical SMILESCACTVS3.385 N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3nc(OC(F)F)c4c(N)ncnc34
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)c(n3)OC(F)F)O)O)N)O
InChIInChI1.03 InChI=1S/C20H23F2N7O9S/c21-20(22)38-18-12-15(24)25-7-26-16(12)29(27-18)19-14(32)13(31)11(37-19)6-36-39(34,35)28-17(33)10(23)5-8-1-3-9(30)4-2-8/h1-4,7,10-11,13-14,19-20,30-32H,5-6,23H2,(H,28,33)(H2,24,25,26)/t10-,11+,13+,14+,19+/m0/s1
InChIKeyInChI1.03 MUBAQGITUFCKMG-IFHUHSRSSA-N

Related Resource References

Resource NameReference
PubChem 163359791