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- ChemComp-TLO: 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: TLO
NameName: 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
Synonyms: thymidine diphosphate phenol

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Chemical information

Composition
Formula: C16H20N2O11P2 / Number of atoms: 51 / Formula weight: 478.284 / Formal charge: 0
Others

3pfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TLO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PFG
History
Create componentOct 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
CACTVS 3.370CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)Oc3ccccc3)O

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SMILES CANONICAL

CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)O

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InChI

InChI 1.03InChI=1S/C16H20N2O11P2/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(27-14)9-26-30(22,23)29-31(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,22,23)(H,24,25)(H,17,20,21)/t12-,13+,14+/m0/s1

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InChIKey

InChI 1.03BANJVYKYIQPYKP-BFHYXJOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
OpenEye OEToolkits 1.7.0[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phenyl hydrogen phosphate

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