YGC

[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Created:2023-12-04
Last modified:  2024-07-31

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count48
Aromatic Bond Count10
2D diagram of YGC
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Chemical Component Summary

Name[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC10 H15 F N5 O12 P3
Molecular Weight509.172
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N
InChIInChI1.06 InChI=1S/C10H15FN5O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
InChIKeyInChI1.06 CCXCDDWASROAJA-QYYRPYCUSA-N

Related Resource References

Resource NameReference
PubChem 126365
ChEMBL CHEMBL4576110