5ZL

[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Created:2021-09-07
Last modified:  2021-09-15

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count50
Chiral Atom Count4
Bond Count51
Aromatic Bond Count6
2D diagram of 5ZL
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-ium-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC9 H17 N2 O18 P4
Molecular Weight565.129
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O
SMILESOpenEye OEToolkits2.0.7c1c[n+](c(nc1OP(=O)(O)O)O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c[n+](c(nc1OP(=O)(O)O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C9H16N2O18P4/c12-6-4(3-25-32(21,22)29-33(23,24)28-31(18,19)20)26-8(7(6)13)11-2-1-5(10-9(11)14)27-30(15,16)17/h1-2,4,6-8,12-13H,3H2,(H6,15,16,17,18,19,20,21,22,23,24)/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyInChI1.03 RYGLMDXZXSWNKW-XVFCMESISA-O

Related Resource References

Resource NameReference
PubChem 156596337