KHL

(1~{R},24~{R},25~{S},26~{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-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count8
Bond Count90
Aromatic Bond Count20
2D diagram of KHL
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1~{R},24~{R},25~{S},26~{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-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
Systematic Name (OpenEye OEToolkits)(1~{R},24~{R},25~{S},26~{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-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
FormulaC28 H34 N14 O8
Molecular Weight694.659
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCNC(=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)NCCNC(=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)NCCNC(=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)NCCNC(=O)C4)O)O)N)O)O)N
InChIInChI1.06 InChI=1S/C28H34N14O8/c29-22-16-24(36-9-34-22)41(11-38-16)26-20(46)19(45)13(50-26)7-40-5-1-2-14-39-17-23(30)35-10-37-25(17)42(14)27-21(47)18(44)12(49-27)6-33-28(48)32-4-3-31-15(43)8-40/h9-13,18-21,26-27,44-47H,3-8H2,(H,31,43)(H2,29,34,36)(H2,30,35,37)(H2,32,33,48)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
InChIKeyInChI1.06 SLVFONSSAAMYJB-GMIOVBLFSA-N

Related Resource References

Resource NameReference
PubChem 166449435