WUV

5'-thiothymidine

Created:	2020-11-17
Last modified:	2020-11-25

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1 entries where WUV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	3
Bond Count	32
Aromatic Bond Count	0

2D diagram of WUV

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Chemical Component Summary
Name	5'-thiothymidine
Systematic Name (OpenEye OEToolkits)	5-methyl-1-[(2~{R},4~{S},5~{S})-4-oxidanyl-5-(sulfanylmethyl)oxolan-2-yl]pyrimidine-2,4-dione
Formula	C₁₀ H₁₄ N₂ O₄ S
Molecular Weight	258.294
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
SMILES	CACTVS	3.385	CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CS)O
Canonical SMILES	CACTVS	3.385	CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O2)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CS)O
InChI	InChI	1.03	InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	CPEAGKYEYPXTSP-XLPZGREQSA-N

Related Resource References

Resource Name	Reference
PubChem	15277004
ChEMBL	CHEMBL463853

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.