O02

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-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 Charge0
Atom Count48
Chiral Atom Count4
Bond Count50
Aromatic Bond Count10
2D diagram of O02
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-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-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
FormulaC11 H19 N7 O9 P2
Molecular Weight455.258
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NNc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILESOpenEye OEToolkits2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N
Canonical SMILESCACTVS3.385 NNc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
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)NN)N
InChIInChI1.03 InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 AJMJEKNHUHCOGZ-KQYNXXCUSA-N

Related Resource References

Resource NameReference
PubChem 145925613