1OF

[[(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})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate

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

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Chemical Details

Formal Charge1
Atom Count74
Chiral Atom Count8
Bond Count79
Aromatic Bond Count16
2D diagram of 1OF
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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})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)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})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-ium-2-yl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC23 H28 N7 O14 P2
Molecular Weight688.454
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC=Cc2cc[n+](cc21)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc6C=CNC(=O)c6c5)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1c[n+](cc2c1C=CNC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[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)[n+]5ccc6C=CNC(=O)c6c5)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c[n+](cc2c1C=CNC2=O)[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/C23H27N7O14P2/c24-19-14-20(27-8-26-19)30(9-28-14)23-18(34)16(32)13(43-23)7-41-46(38,39)44-45(36,37)40-6-12-15(31)17(33)22(42-12)29-4-2-10-1-3-25-21(35)11(10)5-29/h1-5,8-9,12-13,15-18,22-23,31-34H,6-7H2,(H4,24,26,27,36,37,38,39)/p+1/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
InChIKeyInChI1.03 HTQFBBFBGDSFCE-BSLNIGMPSA-O

Related Resource References

Resource NameReference
PubChem 162679108