O05

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

Created: 2020-01-13
Last modified:  2020-02-19

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Chemical Details

Formal Charge1
Atom Count59
Chiral Atom Count4
Bond Count62
Aromatic Bond Count10
2D diagram of O05
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
FormulaC15 H26 N7 O9 P2
Molecular Weight510.356
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1nc(nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4
SMILESOpenEye OEToolkits2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N
Canonical SMILESCACTVS3.385 Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)N4CC[NH2+]CC4
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N
InChIInChI1.03 InChI=1S/C15H25N7O9P2/c16-12-9-13(20-15(19-12)21-3-1-17-2-4-21)22(6-18-9)14-11(24)10(23)8(31-14)5-30-33(28,29)7-32(25,26)27/h6,8,10-11,14,17,23-24H,1-5,7H2,(H,28,29)(H2,16,19,20)(H2,25,26,27)/p+1/t8-,10-,11-,14-/m1/s1
InChIKeyInChI1.03 GUHCLCYLXMLIOC-IDTAVKCVSA-O

Related Resource References

Resource NameReference
PubChem 145946098