4UO

2,3-dihydroxanthosine

Created:	2015-06-01
Last modified:	2020-06-05

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6 entries where 4UO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	4
Bond Count	34
Aromatic Bond Count	5

2D diagram of 4UO

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Chemical Component Summary
Name	2,3-dihydroxanthosine
Synonyms	Xanthosine
Systematic Name (OpenEye OEToolkits)	9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione
Formula	C₁₀ H₁₂ N₄ O₆
Molecular Weight	284.225
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
SMILES	OpenEye OEToolkits	1.9.2	c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	UBORTCNDUKBEOP-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	5280464, 64959
ChEMBL	CHEMBL402439
ChEBI	CHEBI:18107
CCDC/CSD	CUTVAO

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.