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- ChemComp-TS: THYMIDINE-5'-THIOPHOSPHATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TS
Status

PST

Status: Obsoleted / Replaced by: PST
NameName: thymidine-5'-thiophosphate

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Chemical information

Composition
Formula: C10H15N2O7PS / Number of atoms: 36 / Formula weight: 338.274 / Formal charge: 0
Others

8psh

Type: DNA LINKING / PDB classification: HETAIN / One letter code: N / Three letter code: TS / Model coordinates PDB-ID: 8PSH
History
Create componentJul 8, 1999
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=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=S)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O)O

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InChI

InChI 1.02bInChI=1/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1/f/h11,16-17H

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InChIKey

InChI 1.02bOJRKJKYGUAALCJ-IUUZYFMUDP

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SYSTEMATIC NAME

ACDLabs 10.045'-O-thiophosphonothymidine
OpenEye OEToolkits 1.5.01-[(2R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

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