VA6

9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine

Created: 2018-03-22
Last modified:  2018-07-18

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count50
Aromatic Bond Count10
2D diagram of VA6
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Chemical Component Summary

Name9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
Systematic Name (OpenEye OEToolkits)[[[[(2~{R},3~{S},5~{S})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-bis(fluoranyl)methyl]phosphonic acid
FormulaC11 H16 F2 N5 O11 P3
Molecular Weight525.19
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(cn2)C3CC(O)C(COP(O)(=O)OP(C(P(O)(O)=O)(F)F)(O)=O)O3)N
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)N
InChIInChI1.03 InChI=1S/C11H16F2N5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6+,7-/m0/s1
InChIKeyInChI1.03 QVHRTXWVFSLQPZ-XVMARJQXSA-N

Related Resource References

Resource NameReference
PubChem 134693820