DUS

2'-deoxy-5'-O-sulfouridine

Created:	2016-03-09
Last modified:	2020-06-05

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1 entries where DUS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	3
Bond Count	33
Aromatic Bond Count	0

2D diagram of DUS

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Chemical Component Summary
Name	2'-deoxy-5'-O-sulfouridine
Synonyms	2'-deoxyuridine-5'-monosulfate
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen sulfate
Formula	C₉ H₁₂ N₂ O₈ S
Molecular Weight	308.265
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O
SMILES	CACTVS	3.385	O[CH]1C[CH](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.4	C1C(C(OC1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1C[C@@H](O[C@@H]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O
InChI	InChI	1.03	InChI=1S/C9H12N2O8S/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H,15,16,17)/t5-,6+,8+/m0/s1
InChIKey	InChI	1.03	NVGOTALEIZLWEI-SHYZEUOFSA-N

Related Resource References

Resource Name	Reference
PubChem	119081693

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.