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- ChemComp-THM: THYMIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: THM
NameName: thymidine / Synonyms: DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE

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Chemical information

Composition
Formula: C10H14N2O5 / Number of atoms: 31 / Formula weight: 242.229 / Formal charge: 0
Others

1kim

Type: DNA OH 5 prime terminus / PDB classification: ATOMN / Three letter code: THM / Model coordinates PDB-ID: 1KIM
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify linking typeAug 21, 2017
Modify synonymsJun 5, 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=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03IQFYYKKMVGJFEH-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04thymidine
OpenEye OEToolkits 1.5.01-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

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