UXO

(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynyl-amino]methyl]oxolane-3,4-diol

Created:2023-09-07
Last modified:  2025-03-19

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count8
Bond Count84
Aromatic Bond Count20
2D diagram of UXO
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Chemical Component Summary

Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynyl-amino]methyl]oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynyl-amino]methyl]oxolane-3,4-diol
FormulaC28 H33 N11 O7
Molecular Weight635.631
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCC#C)CC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7C#CCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCC#C)CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 C#CCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
InChIInChI1.06 InChI=1S/C28H33N11O7/c1-2-3-4-7-37(9-14-19(41)21(43)27(45-14)38-13-35-17-23(29)31-11-33-25(17)38)8-5-6-16-36-18-24(30)32-12-34-26(18)39(16)28-22(44)20(42)15(10-40)46-28/h1,11-15,19-22,27-28,40-44H,3-4,7-10H2,(H2,29,31,33)(H2,30,32,34)/t14-,15+,19+,20+,21+,22+,27-,28-/m0/s1
InChIKeyInChI1.06 SDRDODQWXHJJNH-JMPZFLAQSA-N

Related Resource References

Resource NameReference
PubChem 172876306