H84

2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

Created: 2018-06-14
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count50
Aromatic Bond Count10
2D diagram of H84
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Chemical Component Summary

Name2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
Synonymsbeta, gamma dATP analogue
Systematic Name (OpenEye OEToolkits)[[[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-bis(bromanyl)methyl]phosphonic acid
FormulaC11 H16 Br2 N5 O11 P3
Molecular Weight647.001
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(O)(C(P(O)(O)=O)(Br)Br)=O)N
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)O3
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)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(Br)(Br)[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(P(=O)(O)O)(Br)Br)O)O)N
InChIInChI1.03 InChI=1S/C11H16Br2N5O11P3/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 QNLUNEAMUQCVKG-RRKCRQDMSA-N

Related Resource References

Resource NameReference
PubChem 134611715