8EB

[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate

Created:2023-03-28
Last modified:  2024-01-10

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count4
Bond Count44
Aromatic Bond Count5
2D diagram of 8EB
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
FormulaC10 H15 N5 O9 P2 Se
Molecular Weight490.162
TypeDNA LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)c2N1
SMILESOpenEye OEToolkits2.0.7c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)O)[SeH])O)NC(=NC2=O)N
Canonical SMILESCACTVS3.385 NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(O)=O)O3)c2N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)O)[SeH])O)NC(=NC2=O)N
InChIInChI1.06 InChI=1S/C10H15N5O9P2Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(21,27)24-25(18,19)20/h3-6,16H,1-2H2,(H,21,27)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,26+/m0/s1
InChIKeyInChI1.06 XCFKPSIHHMJWLO-PDRQRWKTSA-N