KIO

(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione

Created: 2022-05-25
Last modified:  2023-01-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count8
Bond Count85
Aromatic Bond Count20
2D diagram of KIO
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
Systematic Name (OpenEye OEToolkits)(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
FormulaC27 H31 N13 O8
Molecular Weight665.617
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNC(=O)CNC(=O)C4)O)O)N)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)CNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]([C@@H]([C@H](O7)CNC(=O)CNC(=O)C4)O)O)N)O)O)N
InChIInChI1.06 InChI=1S/C27H31N13O8/c28-22-16-24(34-8-32-22)39(10-36-16)26-20(45)19(44)12(48-26)6-38-3-1-2-13-37-17-23(29)33-9-35-25(17)40(13)27-21(46)18(43)11(47-27)4-30-14(41)5-31-15(42)7-38/h8-12,18-21,26-27,43-46H,3-7H2,(H,30,41)(H,31,42)(H2,28,32,34)(H2,29,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
InChIKeyInChI1.06 PTXCAMBXJMFPQL-WNZAMUCISA-N

Related Resource References

Resource NameReference
PubChem 166449936