ZNA

[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Created: 2018-08-15
Last modified:  2024-05-08

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Chemical Details

Formal Charge1
Atom Count72
Chiral Atom Count8
Bond Count76
Aromatic Bond Count16
2D diagram of ZNA
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC21 H28 N7 O13 P2 S
Molecular Weight680.499
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2SC([n+]3cc(ccc3)C(N)=O)C(O)C2O)C(O)C1O
SMILESCACTVS3.385NC(=O)c1ccc[n+](c1)[CH]2S[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7c1cc(c[n+](c1)C2C(C(C(S2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Canonical SMILESCACTVS3.385 NC(=O)c1ccc[n+](c1)[C@@H]2S[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](S2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
InChIInChI1.06 InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(40-20)5-38-42(34,35)41-43(36,37)39-6-11-14(30)16(32)21(44-11)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyInChI1.06 YLEHCOOOOOOSDX-NNYOXOHSSA-O

Related Resource References

Resource NameReference
PubChem 134828066