UMU

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]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea

Created:	2023-09-06
Last modified:	2025-03-19

Find Related PDB Entry
1 entries where UMU is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	8
Bond Count	83
Aromatic Bond Count	20

2D diagram of UMU

Toggle Hydrogen Toggle Labels

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]methoxy]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]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea
Formula	C₂₆ H₃₂ N₁₂ O₈
Molecular Weight	640.608
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#CCOC[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#CCOCC4C(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#CCOC[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#CCOC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
InChI	InChI	1.06	InChI=1S/C26H32N12O8/c1-2-29-26(43)30-6-11-16(39)19(42)25(45-11)38-13(36-15-21(28)32-9-34-23(15)38)4-3-5-44-7-12-17(40)18(41)24(46-12)37-10-35-14-20(27)31-8-33-22(14)37/h8-12,16-19,24-25,39-42H,2,5-7H2,1H3,(H2,27,31,33)(H2,28,32,34)(H2,29,30,43)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
InChIKey	InChI	1.06	PCAFKVNUJVVERU-AKONZDDMSA-N

Related Resource References

Resource Name	Reference
PubChem	172876320

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.