A1IDZ

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

Created: 2024-06-07
Last modified:  2024-11-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count52
Aromatic Bond Count5
2D diagram of A1IDZ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC13 H17 N2 O14 P3 Se
Molecular Weight597.16
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3
SMILESOpenEye OEToolkits2.0.7c1cc([se]c1)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1C[C@H](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc([se]c1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChIInChI1.06 InChI=1S/C13H17N2O14P3Se/c16-8-4-11(15-5-7(10-2-1-3-33-10)12(17)14-13(15)18)27-9(8)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,5,8-9,11,16H,4,6H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,9?,11-/m0/s1
InChIKeyInChI1.06 IFHZFLUXRCNTJE-QCZWPSDZSA-N

Related Resource References

Resource NameReference
PubChem 172419962