HDV

9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine

Created: 2018-06-27
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count4
Bond Count51
Aromatic Bond Count10
2D diagram of HDV
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Chemical Component Summary

Name9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine
SynonymsClofarabine-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{R},4~{S},5~{R})-5-(6-azanyl-2-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC11 H17 F N5 O12 P3
Molecular Weight523.199
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(OCC1OC(C(C1O)F)n3c2c(c(nc(n2)C)N)nc3)(O)OP(OP(O)(=O)O)(O)=O
SMILESCACTVS3.385Cc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F)c2n1
SMILESOpenEye OEToolkits2.0.6Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N
Canonical SMILESCACTVS3.385 Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F)c2n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1nc(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
InChIInChI1.03 InChI=1S/C11H17FN5O12P3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(18)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5-6,8,11,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)/t5-,6+,8-,11-/m1/s1
InChIKeyInChI1.03 BGNIGZFVXIGOQD-WCGPTHBMSA-N

Related Resource References

Resource NameReference
PubChem 134817788