ET9

[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate

Created: 2017-05-30
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count52
Aromatic Bond Count5
2D diagram of ET9
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Chemical Component Summary

Name[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate
SynonymsEntecavir 5'-triphosphate
Systematic Name (OpenEye OEToolkits)[[(1~{R},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC12 H18 N5 O12 P3
Molecular Weight517.219
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
SMILESOpenEye OEToolkits2.0.6C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N
Canonical SMILESCACTVS3.385 NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
Canonical SMILESOpenEye OEToolkits2.0.6 C=C1[C@H](C[C@@H]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N
InChIInChI1.03 InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1
InChIKeyInChI1.03 YMBBDUCQYPKKJK-FXQIFTODSA-N

Related Resource References

Resource NameReference
PubChem 135411098, 10029549