XTE

E-CFCP-triphosphate

Created: 2023-11-10
Last modified:  2024-07-17

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count3
Bond Count53
Aromatic Bond Count5
2D diagram of XTE
Toggle HydrogenToggle Labels

Chemical Component Summary

NameE-CFCP-triphosphate
Synonyms[[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC13 H16 F N6 O12 P3
Molecular Weight560.219
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C3=CF
SMILESOpenEye OEToolkits2.0.7c1nc2c(n1C3CC(C(C3=CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O)N
Canonical SMILESCACTVS3.385 NC1=Nc2n(cnc2C(=O)N1)[C@H]/3C[C@H](O)[C@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C/3=C/F
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc2c(n1[C@H]\3C[C@@H]([C@](/C3=C\F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O)N
InChIInChI1.06 InChI=1S/C13H16FN6O12P3/c14-2-6-7(20-5-17-9-10(20)18-12(16)19-11(9)22)1-8(21)13(6,3-15)4-30-34(26,27)32-35(28,29)31-33(23,24)25/h2,5,7-8,21H,1,4H2,(H,26,27)(H,28,29)(H2,23,24,25)(H3,16,18,19,22)/b6-2-/t7-,8-,13-/m0/s1
InChIKeyInChI1.06 SFMARLKONYYOBM-AJJLHOQASA-N

Related Resource References

Resource NameReference
PubChem 171716267