2IU

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

Created: 2021-06-21
Last modified:  2022-06-29

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count3
Bond Count59
Aromatic Bond Count10
2D diagram of 2IU
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Chemical Component Summary

Name[[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
SynonymsBFdUTP
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{R})-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC17 H19 N2 O15 P3
Molecular Weight584.258
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)c3oc4ccccc4c3
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)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)c3oc4ccccc4c3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1
InChIKeyInChI1.03 VGLLIBLXYZHTBF-NILFDRSVSA-N

Related Resource References

Resource NameReference
PubChem 163410055