Chemical Components in the PDB

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F2U : Summary

Code

F2U

One-letter code

X

Molecule name

2'-deoxy-5-ethynyl-2',2'-difluorouridine

Synonyms

2'-deoxy-2',2'-difluoro-5-ethynyluridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-ethynyl-2',2'-difluorouridine
OpenEye OEToolkits 1.7.6 1-[(2R,4R,5R)-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-ethynyl-pyrimidine-2,4-dione

Formula

C11 H10 F2 N2 O5

Formal charge

0

Molecular weight

288.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO
SMILES CACTVS 3.370 OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F

IUPAC InChI

InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1

IUPAC InChI key

JFVJRPYRLUHQTG-ZXFLCMHBSA-N
F2U

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned