UXX

1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea

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

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1 entries where UXX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	90
Chiral Atom Count	8
Bond Count	95
Aromatic Bond Count	20

2D diagram of UXX

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Chemical Component Summary
Name	1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
Systematic Name (OpenEye OEToolkits)	1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
Formula	C₃₁ H₃₉ N₁₃ O₇
Molecular Weight	705.724
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(CCCC#C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
Canonical SMILES	CACTVS	3.385	CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(CCCC#C)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
InChI	InChI	1.06	InChI=1S/C31H39N13O7/c1-3-5-6-9-42(12-17-22(46)23(47)29(51-17)43-15-40-19-25(32)36-13-38-27(19)43)10-7-8-18-41-20-26(33)37-14-39-28(20)44(18)30-24(48)21(45)16(50-30)11-35-31(49)34-4-2/h1,13-17,21-24,29-30,45-48H,4-6,9-12H2,2H3,(H2,32,36,38)(H2,33,37,39)(H2,34,35,49)/t16-,17-,21-,22-,23-,24-,29-,30-/m1/s1
InChIKey	InChI	1.06	SQXVDVDWDUFQHA-OZZDRAHTSA-N

Related Resource References

Resource Name	Reference
PubChem	172876312

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.