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- ChemComp-XTS: 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTS
NameName: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
Synonyms: XANTHOSINE; 9-BETA-D-RIBOFURANOSYLXANTHINE

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Chemical information

Composition
Formula: C10H12N4O6 / Number of atoms: 32 / Formula weight: 284.225 / Formal charge: 0
Others

G

Type: RNA LINKING / PDB classification: ATOMN / One letter code: G / Three letter code: XTS / Ideal coordinates details: OpenEye OEToolkits / Parent comp.: G
History
Create componentMar 2, 2007
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UBORTCNDUKBEOP-BDXYJKHTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04xanthosine
OpenEye OEToolkits 1.5.09-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-2eg5:
The structure of xanthosine methyltransferase

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