Chemical Components in the PDB

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UMF : Summary

Code

UMF

One-letter code

X

Molecule name

2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE

Synonyms

1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-2'-fluorouridine 3'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C9 H12 F N2 O8 P

Formal charge

0

Molecular weight

326.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2F)CO
SMILES CACTVS 3.341 OC[CH]1O[CH]([CH](F)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H]([C@H](F)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)F

IUPAC InChI

InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

IFIXUMAFUNKIAA-XVFCMESISA-N
UMF

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-27

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned