1O4

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Created: 2021-06-23
Last modified:  2022-03-23

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Chemical Details

Formal Charge1
Atom Count76
Chiral Atom Count8
Bond Count81
Aromatic Bond Count21
2D diagram of 1O4
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-ium-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC24 H30 N7 O13 P2
Molecular Weight686.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Nc1cccc2cc[n+](cc12)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
SMILESCACTVS3.385Nc1cccc2cc[n+](cc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1cc2cc[n+](cc2c(c1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
Canonical SMILESCACTVS3.385 Nc1cccc2cc[n+](cc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2cc[n+](cc2c(c1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
InChIInChI1.03 InChI=1S/C24H29N7O13P2/c25-13-3-1-2-11-4-5-30(6-12(11)13)23-19(34)17(32)14(42-23)7-40-45(36,37)44-46(38,39)41-8-15-18(33)20(35)24(43-15)31-10-29-16-21(26)27-9-28-22(16)31/h1-6,9-10,14-15,17-20,23-25,32-35H,7-8H2,(H4,26,27,28,36,37,38,39)/p+1/t14-,15-,17-,18-,19-,20-,23-,24-/m1/s1
InChIKeyInChI1.03 ZWKGBLKVIKZVCF-PAXFUWABSA-O

Related Resource References

Resource NameReference
PubChem 162679109