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- ChemComp-CCV: 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMID... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CCV
NameName: 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-2,4(1H,3H)-pyrimidinedione
Synonyms: 6-(DIHYDROXY-ISOBUTYL)-THYMINE

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Chemical information

Composition
Formula: C9H14N2O4 / Number of atoms: 29 / Formula weight: 214.218 / Formal charge: 0
Others

1e2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCV / Model coordinates PDB-ID: 1E2P
History
Create componentMay 25, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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(=C(C(=O)N1)C)CC(CO)CO
CACTVS 3.341CC1=C(CC(CO)CO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC(CO)CO

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SMILES CANONICAL

CACTVS 3.341CC1=C(CC(CO)CO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC(CO)CO

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InChI

InChI 1.03InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

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InChIKey

InChI 1.03CLCPDSJUXHDRGX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.06-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-1e2p:
Thymidine kinase, DHBT

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