8C6

[(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid

Created:2017-06-07
Last modified:  2017-09-06

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count5
Bond Count46
Aromatic Bond Count10
2D diagram of 8C6
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Chemical Component Summary

Name[(R)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(~{R})-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]-chloranyl-methyl]phosphonic acid
FormulaC11 H16 Cl N5 O9 P2
Molecular Weight459.673
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](Cl)[P](O)(O)=O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(C(P(=O)(O)O)Cl)O)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)[C@H](Cl)[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([C@@H](P(=O)(O)O)Cl)O)O)O)N
InChIInChI1.03 InChI=1S/C11H16ClN5O9P2/c12-11(27(20,21)22)28(23,24)25-1-4-6(18)7(19)10(26-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t4-,6-,7-,10-,11-/m1/s1
InChIKeyInChI1.03 OGUHYAYICMXXAF-IFWOQMCBSA-N

Related Resource References

Resource NameReference
PubChem 129900218